JAZL/ChemGist-CHON huggingface dataset:
Compound: 41902-42-5
SMILES: OC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIKey: LIUBOLYWYDGCSJ-UHFFFAOYSA-N
Synonyms: 41902-42-5, 3-Pentanol, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-, Tri-tert-butylcarbinol, 4UH2D93L3U, 3-(1,1-dimethylethyl)-2,2,4,4-tetramethyl-3-pentanol, DTXSID80194673, RefChem:1066353, DTXCID20117164, Tri-tert-butylmethanol, 3-(Tert-butyl)-2,2,4,4-tetramethylpentan-3-ol, 3-tert-butyl-2,2,4,4-tetramethylpentan-3-ol, MFCD00204381, tri-t-butylcarbinol, 2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol, 3-tert-Butyl-2,2,4,4-tetramethyl-3-pentanol, UNII-4UH2D93L3U, SCHEMBL4410894, SCHEMBL9331801, AC6110, DA-16863, SY016702, CS-0452402, 1,1-DI-TERT-BUTYL-2,2-DIMETHYLPROPANOL, 3-tert-butyl-2,2,4,4-tetramethyl-pentan-3-ol, 3-tert-Butyl-2,2,4,4-tetramethyl-3-pentanol #, Q4596744, 2,2,4,4-TETRAMETHYL-3-TERT-BUTYLPENTAN-3-OL, InChI=1/C13H28O/c1-10(2,3)13(14,11(4,5)6)12(7,8)9/h14H,1-9H
Theoretical properties:
molecular_formula: C13H28O
molecular_weight: 200.36 g/mol
exact_mass: 200.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,2,4,4-Tetramethyl-3-t-butyl-pentane-3-ol or tri-tert-butylcarbinol is an organic compound with formula C13H28O, ((H3C)3C)3COH, or tBu3COH.  It is an alcohol that can be viewed as a structural analog of a tridecane isomer (2,2,4,4-tetramethyl-3-t-butylpentane) where the central hydrogen has been replaced by a hydroxyl group -OH.
Tri-tert-butylcarbinol is arguably the most sterically hindered alcohol that has been prepared to date.  In contrast to all other known alcohols, the infrared spectrum of the liquid does not exhibit a broad OH absorption associated with intermolecular hydrogen bonding, making it interesting for research in spectroscopy.  The bulky tert-butyl groups (H3C)3C- groups attached to the central carbon prevent the formation of a O–H---O hydrogen bond with another molecule, an intermolecular interaction typical of alcohols.
Another structural analog, in which the COH group is replaced by N, is tri-tert-butylamine, a molecule predicted to be stable but has never been prepared.
Tri-tert-butylcarbinol was first prepared in poor yield using Barbier-type conditions by coupling hexamethylacetone with t-butyl chloride in the presence of sodium sand (5.1 to 8.5% yield), presumably via the organosodium species.  Later on, it was shown that under carefully selected conditions, the compound could be prepared in high yield (81%) by addition of tert-butyllithium to hexamethylacetone.
Compound: DTXSID10556285
SMILES: C(C(C)(C)C)(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIKey: CHNAIAPYMXIYRV-UHFFFAOYSA-N
Synonyms: DTXSID10556285, 4103-17-7, 3,3-Bis(1,1-dimethylethyl)-2,2,4,4-tetramethylpentane, RefChem:1065587, DTXCID40507068, Tetra-tert-butylmethane, 3,3-Di-tert-butyl-2,2,4,4-tetramethylpentane, CHNAIAPYMXIYRV-UHFFFAOYSA-N, 2,2,4,4-Tetramethyl-3,3-di(tert-butyl)pentan, Q289372
Theoretical properties:
molecular_formula: C17H36
molecular_weight: 240.5 g/mol
exact_mass: 240.281701148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 17
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetra-tert-butylmethane is a hypothetical organic compound with formula C17H36, consisting of four tert-butyl groups bonded to a central carbon atom. It would be an alkane, specifically the most compact branched isomer of heptadecane.
Some calculations suggest this compound cannot exist due to the steric hindrance among the closely packed tert-butyl groups, which would make it one of the smallest, if not the smallest itself, saturated and acyclic hydrocarbon that cannot exist. It is speculated that at the pressures required to create this molecule, the carbon atoms form into diamond lattice.
Other calculations suggest that the molecule would be stable, with the C–C bonds to the central ("methane") carbon having a length of 166.1 pm — longer than the typical C−C bond in order to reduce steric effects, but still shorter than those found in some other real molecules.
Compound: Tetracyclopropylmethane
SMILES: C(C1CC1)(C2CC2)(C3CC3)C4CC4
InChIKey: KXAOPBGXMXVCRN-UHFFFAOYSA-N
Synonyms: Tetracyclopropylmethane, 332104-93-5, DTXSID90726267, 1,1',1'',1'''-Methanetetrayltetracyclopropane, Q7706290
Theoretical properties:
molecular_formula: C13H20
molecular_weight: 176.30 g/mol
exact_mass: 176.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetracyclopropylmethane is an organic compound, a polycyclic hydrocarbon with formula C13H20, or (C3H5-)4C. The carbon skeleton of its molecule consists of four cyclopropane rings attached to a central carbon atom.
This compound was synthesized in 2001 by Armin de Meijere and others, with dicyclopropyldiethenylmethane as an intermediate step.  In the solid state, the molecules have a propeller shape with S4 symmetry.
Compound: 75245-23-7
SMILES: C(=C(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIKey: WXTSAYDLWHISDR-UHFFFAOYSA-N
Synonyms: 75245-23-7, DTXSID70525078, 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethyl-3-hexene, RefChem:1065706, DTXCID30475883, Tetra-tert-butylethylene, tetra-t-butylethylene, 3,4-Di-tert-butyl-2,2,5,5-tetramethylhex-3-ene, Q7706186
Theoretical properties:
molecular_formula: C18H36
molecular_weight: 252.5 g/mol
exact_mass: 252.281701148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetra-tert-butylethylene is a hypothetical organic compound, a hydrocarbon with formula C18H36, or ((H3C−)3C−)2C=C(−C(−CH3)3)2.  As the name indicates, its molecular structure can be viewed as an ethylene molecule H2C=CH2 with the four hydrogens replaced by tert-butyl −C(−CH3)3 groups.
As of 2006, this compound had not yet been synthesized, in spite of many efforts.  It is of interest in chemical research as an alkene whose double bond is strained but protected by steric hindrance.  Theoretical studies indicate that the molecule should be stable, with a strain energy of about 93 kcal/mol (390 kJ/mol).
Compound: 3-hydroxybenzaldehyde
SMILES: O=Cc1cc(O)ccc1
InChIKey: IAVREABSGIHHMO-UHFFFAOYSA-N
Synonyms: 3-hydroxybenzaldehyde, 100-83-4, m-Hydroxybenzaldehyde, Benzaldehyde, 3-hydroxy-, m-Formylphenol, 3-Formylphenol, meta-Hydroxybenzaldehyde, Benzaldehyde, m-hydroxy-, 3-oxidanylbenzaldehyde, DTXSID7059220, NSC-3504, 8Z2819J40E, CHEBI:16207, RefChem:94257, DTXCID8032461, 202-892-9, 3-HYDROXY-BENZALDEHYDE, MFCD00003368, 3-hydroxy benzaldehyde, NSC 3504, EINECS 202-892-9, BRN 0507099, AI3-12120, UNII-8Z2819J40E, 3-hydroxy-benzaldehyd, 3-hydroxylbenzaldehyde, m-hydroxy benzaldehyde, 3-hydroxy benzoaldehyde, Hydroxybenzaldehyde, 3-, (3-hydroxyphenyl)methanone, EC 202-892-9, SCHEMBL35726, 4-08-00-00240 (Beilstein Handbook Reference), SCHEMBL910840, (3-hydroxyphenyl) formaldehyde, CHEMBL243816, orb1302571, SCHEMBL2645657, 3-Hydroxybenzaldehyde, >=99%, SCHEMBL11035985, SCHEMBL27643662, SCHEMBL29381261, NSC3504, CS-M0589, STR01419, s3157, SBB040208, STK199259, AKOS000119743, AC-1263, EBC-151126, FH24310, SB40492, HY-76006, SY001091, H0197, NS00006270, ST50213351, EN300-18280, C03067, P17108, F044196, Q2815988, 3-Hydroxybenzaldehyde(Discontinued,See C4X-121343), Z57772446, F2190-0629, InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9, 3-Hydroxybenzaldehyde, purum, >=95.0% (HPLC), faintly yellow to light brown
Theoretical properties:
molecular_formula: C7H6O2
molecular_weight: 122.12 g/mol
exact_mass: 122.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.01 [mmHg]
Descriptions:
pubchem: 3-hydroxybenzaldehyde is a hydroxybenzaldehyde carrying a hydroxy substituent at position 3.
chebi: A hydroxybenzaldehyde carrying a hydroxy substituent at position 3.
chembl: 3-HYDROXYBENZALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hydroxybenzaldehyde is an organic compound with the formula HOC6H4CHO.  It is a colorless solid although most samples appear tan.  Two other isomers of hydroxybenzaldehyde exist.
Compound: C30H37NO4
SMILES: O=C1C=C2C(=C3C(c4ccc(N(C)C)cc4)CC5(C(OC(=O)C)(C(=O)C)CCC5C3CC2)C)CC1
InChIKey: OOLLAFOLCSJHRE-UHFFFAOYSA-N
Synonyms: C30H37NO4, SCHEMBL21419209, (11|A)-17-(Acetyloxy)-11-[4-(dimethylamino)phenyl]-19-norpregna-4,9-diene-3,20-dione, HMS5081I14, STL451076, 17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate, [17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Theoretical properties:
molecular_formula: C30H37NO4
molecular_weight: 475.6 g/mol
exact_mass: 475.27225866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 35
topological_polar_surface_area: 63.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ulipristal acetate, sold under the brand name Ella among others, is a medication used for emergency contraception (birth control) and uterine fibroids. As emergency contraception it should be used within 120 hours of vaginally penetrating intercourse. For fibroids it may be taken for up to six months. It is taken by mouth.
Common side effects include headache, nausea, feeling tired, and abdominal pain. It should not be used in women who are already pregnant. It is in the selective progesterone receptor modulator (SPRM) class of medications. It works by preventing the effects of progesterone, therefore preventing ovulation but not affecting fertilization or implantation.
Ulipristal acetate was approved for medical use in the United States in 2010. It is on the World Health Organization's List of Essential Medicines.
Compound: DL-Norleucine
SMILES: O=C(O)C(N)CCCC
InChIKey: LRQKBLKVPFOOQJ-UHFFFAOYSA-N
Synonyms: DL-Norleucine, 616-06-8, Norleucine, DL-, (+-)-Norleucine, 5C81BE5GKK, EINECS 210-462-7, NSC 203799, NSC-203799, DTXSID40861874, 2-azaniumylhexanoate, Norleucine, (+-)-, RefChem:854736, DTXCID90810731, 210-462-7, InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9, 2-Aminohexanoic acid, H-DL-Nle-OH, Hexanoic acid, amino-, (+/-)-Norleucine, 2-Aminohexanoic acid, dl-, DL-2-Aminohexanoic Acid, Norleucine, (+/-)-, MFCD00064422, DL-.alpha.-Aminocaproic acid, NSC74430, NSC203799, Hexanoic acid, (S)-, 2-amino-hexanoic acid, 496-90-2, .alpha.-Aminocaproic acid, DL-alpha-Aminocaproic acid, UNII-5C81BE5GKK, 2-Aminohexanoicacid, (.+-.)-Norleucine, NORLEUCINE, (L), (.+/-.)-Norleucine, SCHEMBL8392, (+/-)-2-Aminocaproic acid, SCHEMBL298754, orb3027181, SCHEMBL1303578, SCHEMBL5166560, SCHEMBL8908369, NORLEUCINE DL-FORM [MI], CHEBI:36405, NSC10378, BBL011583, EBC-47189, NSC-74430, STK943761, AKOS000201118, AKOS016053503, CS-W013425, FN09068, HY-W012709, SB75379, AS-17286, DA-53909, SY038236, DB-048259, N0302, NS00015352, ST51037365, EN300-18344, (+/-)-2-Aminocaproic acid, 2-Aminohexanoic acid, F045400, Q27116817, Z57127434, F2191-0205, 0FF7D875-44F8-41FA-8C5A-94108672BD95
Theoretical properties:
molecular_formula: C6H13NO2
molecular_weight: 131.17 g/mol
exact_mass: 131.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-aminohexanoic acid is an alpha-amino acid that is caproic acid substituted by an amino group at position 2. It is functionally related to a hexanoic acid.
chebi: An α-amino acid that is caproic acid substituted by an amino group at position 2.
wikipedia: Methionine (symbol Met or M) () is an essential amino acid in humans. Compared to other amino acids, methionine has particularly decisive biosynthetic roles. It is the precursor to the amino acid cysteine and the pervasive methylation agent rSAM. Methionine is required for protein synthesis, which is initiated by N-formylmethionine-sRNA.
Methionine was first isolated in 1921 by John Howard Mueller. It is encoded by the codon AUG. It was named by Satoru Odake in 1925, as an abbreviation of its structural description 2-amino-4-(methylthio)butanoic acid.
Compound: 2-DEOXY-L-RIBOSE
SMILES: O=CC[C@@H](O)[C@@H](O)CO
InChIKey: ASJSAQIRZKANQN-UHNVWZDZSA-N
Synonyms: 2-DEOXY-L-RIBOSE, 18546-37-7, RefChem:935462, GlyTouCan:G56558PM, G56558PM, (3R,4S)-3,4,5-trihydroxypentanal, 2-deoxy-L-erythro-pentose, MFCD09880214, L-erythro-Pentose,2-deoxy-, L-erythro-Pentose, 2-deoxy-, Brivudine Impurity 12, SCHEMBL574324, orb2944814, DTXSID50939972, GEO-00902, AKOS006282569, AKOS015855817, GS-3353, HY-W012670, MD00252, 2-Deoxy-L-ribose, >=97.0% (TLC), SY067421, Q6456094
Theoretical properties:
molecular_formula: C5H10O4
molecular_weight: 134.13 g/mol
exact_mass: 134.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-deoxy-L-arabinose is a deoxypentose. It is functionally related to a L-arabinose.
wikipedia: Deoxyribose, or more precisely 2-deoxyribose, is a monosaccharide with idealized formula H−(C=O)−(CH2)−(CHOH)3−H. Its name indicates that it is a deoxy sugar, meaning that it is derived from the sugar ribose by loss of a hydroxy group. Discovered in 1929 by Phoebus Levene, deoxyribose is most notable for its presence in DNA. Since the pentose sugars arabinose and ribose only differ by the stereochemistry at C2′, 2-deoxyribose and 2-deoxyarabinose are equivalent, although the latter term is rarely used because ribose, not arabinose, is the precursor to deoxyribose.
Compound: RefChem:751805
SMILES: O1C(O)C[C@H]([C@@H]1CO)O
InChIKey: PDWIQYODPROSQH-OVEKKEMJSA-N
Synonyms: RefChem:751805, GlyTouCan:G74107ZE, G74107ZE, 2-Deoxy-L-erythro-pentofuranose, (4R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2,4-diol, (4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol, 29780-54-9, 2640030-37-9, MFCD00132941, Rel-(4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,4-diol, 1643373-32-3, Brivudine Impurity 15, SCHEMBL3395690, AKOS027325999, AT39709, FS-4577, EN300-104539, F092644
Theoretical properties:
molecular_formula: C5H10O4
molecular_weight: 134.13 g/mol
exact_mass: 134.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A deoxypentose that is <small>D</small>-ribofuranose in which the hydroxy group at position C-2 is replaced by hydrogen.
Compound: 78216-32-7
SMILES: Oc1c(c(cc(c1)O)CCCCC)[C@H]2C=C(CC[C@H]2C(=C)C)C
InChIKey: YWEZXUNAYVCODW-OALUTQOASA-N
Synonyms: 78216-32-7, Resorcinol, 4-p-mentha-1,8-dien-3-yl-5-pentyl-, 4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol, 1-Hydroxy-3-n-pentyl-cannabidiol, 4-p-Mentha-1,8-dien-3-yl-5-pentylresorcinol, 4-(3-3,4-p-Menthadien-(1,8)-yl)olivetol, DTXSID80228861, GLXC-03993, Q4668184, (1S-cis)-4-[3-Methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-Benzenediol, (1'S,2'R)-5'-Methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The GNU Debugger (GDB) is a portable debugger that runs on many Unix-like systems and works for many programming languages, including Ada, Assembly, C, C++, D, Fortran, Haskell, Go, Objective-C, OpenCL C, Modula-2, Pascal, Rust, and partially others. It detects problems in a program while letting it run and allows users to examine program variables and machine registers.
SMILES: O=C1O[C@H]2[C@@H](OC(=O)[C@H](CC)C)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H](CCCCCCCCC1)CCCCC)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](CO)[C@H](C3O)O)O[C@H]([C@@H]2O[C@@H]5O[C@@H]([C@@H](OC(=O)/C(=C/C)/C)[C@@H]([C@H]5O)O)C)C
InChIKey: DGRGOOVTCYVEDQ-NEZHBBCPSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-gulopyranoside
SMILES: O=c1c(O[C@@H]2O[C@@H]([C@H](O)[C@H]([C@H]2O)O)C)c(oc3c1c(O)c(OC)c(OC)c3)-c4cc(O)c(O)cc4
InChIKey: NVZCGVLCUJLTSA-CTQDKRGWSA-N
Synonyms: 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-D-gulopyranoside
Theoretical properties:
molecular_formula: C23H24O12
molecular_weight: 492.4 g/mol
exact_mass: 492.12677620 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 5
heavy_atom_count: 35
topological_polar_surface_area: 185 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Basketene
SMILES: C1=CC2C3C4C2C5C1C3C54
InChIKey: LXQOIQYQFRKBLV-UHFFFAOYSA-N
Synonyms: Basketene, Pentacyclo(4.4.0.02,5.03,8.04,7)dec-9-ene, 5603-34-9, Pentacyclo[4.4.0.02,5.03,8.04,7]dec-9-ene, SCHEMBL30633123, DTXSID30971411, Q791278, Pentacyclo[4.4.0.0~2,5~.0~3,8~.0~4,7~]dec-9-ene
Theoretical properties:
molecular_formula: C10H10
molecular_weight: 130.19 g/mol
exact_mass: 130.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Basketene (IUPAC name: pentacyclo[4.4.0.02,5.03,8.04,7]dec-9-ene) is an organic compound with the formula C10H10. It is a polycyclic alkene and the dehydrogenated version of basketane, which was named for its structural similarity to a basket. Due to its hydrocarbon composition and unique structure, the chemical compound is of considerable interest to those examining energy surfaces of these (CH)10 cage molecules and what possible factors influence their minima. Additionally, the complex structure of this compound has intrigued researchers studying the chemistry of highly strained ring systems . Basketene and its family of derivatives also have important chemical and physical properties. These molecules all tend to have a high standard enthalpy of formation, combined with their high density, leading to possible uses in explosives.
Compound: DIBUTYLAMINE
SMILES: N(CCCC)CCCC
InChIKey: JQVDAXLFBXTEQA-UHFFFAOYSA-N
Synonyms: DIBUTYLAMINE, 111-92-2, Di-n-butylamine, N-Butyl-1-butanamine, 1-Butanamine, N-butyl-, Dibutilamina, n-Dibutylamine, AI3-15329, AI3-52649, DTXSID7024952, 2194M2LA21, DTXCID504952, RefChem:586542, 203-921-8, N-butylbutan-1-amine, Di-(n-butyl)amine, DIBUTYL-AMINE, di-Normal-butylamine, MFCD00009429, UN2248, HSDB 310, Dibutilamina [Romanian], dibutyl amine, di-1-butylamine, di(n-butyl)amine, di-n-butyl amine, N,N-Dibutylamine, EINECS 203-921-8, (n-C4H9)2NH, BRN 0506001, UNII-2194M2LA21, Dibutylamine, 99%, N,N-Dibutylamine #, N,N-di-n-butylamine, butane, 1-butylamino-, Dibutylamine, >=98%, EC 203-921-8, SCHEMBL2531, SCHEMBL2532, Dibutylamine, >=99.5%, N-DIBUTYLAMINE [MI], SCHEMBL97767, SCHEMBL1066055, SCHEMBL1679352, SCHEMBL2569363, SCHEMBL4682599, SCHEMBL7768632, CHEMBL3184528, SCHEMBL11501723, Acetic acid;N-butylbutan-1-amine, STR01268, Tox21_200418, BBL002913, SBB059755, STK380649, AKOS000118844, EBC-618169, MSK161076-100A, UN 2248, MSK161076-1000A, NCGC00248600-01, NCGC00257972-01, CAS-111-92-2, Di-n-butylamine [UN2248]  [Corrosive], Dibutylamine, puriss., >=99.0% (GC), Dibutylamine, SAJ first grade, >=98.0%, D0218, NS00004620, ST45255348, EN300-18950, Dibutylamine Solution in Acetonitrile, 100ug/mL, Dibutylamine Solution in Acetonitrile, 1000ug/mL, F095822, Q1209336, F2190-0305, Z102766286, InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H
Theoretical properties:
molecular_formula: C8H19N
molecular_weight: 129.24 g/mol
exact_mass: 129.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 9
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: AMMONIA-LIKE ODOR
boiling_point: 318 to 320 °F at 760 mmHg (NTP, 1992)
melting_point: -76 to -74 °F (NTP, 1992)
density: 0.759 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Soluble (NTP, 1992)
flash_point: 125 °F (NTP, 1992)
vapor_pressure: 0 mmHg (USCG, 1999)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dibutylamine is a colorless fluid with a fishy odor. It is an amine used as a corrosion inhibitor, in the manufacturing of emulsifiers, and as a flotation agent. It is flammable and toxic.
Compound: 2-Amino-1,2-dihydronaphthalene
SMILES: NC1C=Cc2ccccc2C1
InChIKey: SHLZSYAMFQNEOF-UHFFFAOYSA-N
Synonyms: 2-Amino-1,2-dihydronaphthalene, 2-Adhn, 81094-65-7, VGU4389G8H, 2-Naphthalenamine, 1,2-dihydro-, (+-)-, RefChem:909490, 1,2-dihydronaphthalen-2-amine, 79605-60-0, 1,2-Dihydro-2-naphthalenamine, 2-Naphthalenamine, 1,2-dihydro-, CHEMBL151814, SCHEMBL4824305, SCHEMBL23581853, SCHEMBL29769887, DTXSID501001767, AKOS006362320, Q4596854
Theoretical properties:
molecular_formula: C10H11N
molecular_weight: 145.20 g/mol
exact_mass: 145.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Amino-1,2-dihydronapthalene (2-ADN or ADN) is a stimulant drug. It is a rigid analogue of phenylisobutylamine and substitutes for amphetamine in rat drug discrimination tests, although at approximately one-fourth the potency.
The drug is closely related to 2-aminotetralin (2-AT; 2-amino-1,2,3,4-tetrahydronaphthalene), which also substitutes for amphetamine, and is about twice as potent as 2-AT in substituting for amphetamine. Other homologous and rigid analogues of amphetamine besides 2-ADN and 2-AT include 2-aminoindane (2-AI), 1-naphthylaminopropane (1-NAP), 2-naphthylaminopropane (2-NAP), 1-phenylpiperazine (1-PP), 6-ABTooltip 6-amino-6,7,8,9-tetrahydro-5H-benzocycloheptene, and 7-ABTooltip 7-amino-6,7,8,9-tetrahydro-5H-benzocycloheptene.