Molecule ID: 4633

IUPAC Name: 2-(diethylamino)ethyl 4-amino-3-butoxybenzoate

Description: The molecule is a benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester "caine") used especially in ophthalmology and otolaryngology. It has a role as a local anaesthetic, a topical anaesthetic and a drug allergen. It is a benzoate ester, a tertiary amino compound, a substituted aniline and an amino acid ester. It derives from a 2-diethylaminoethanol.

SMILES: CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N

SELFIES: [C][C][C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][S][N]

InChI: InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

Molecular Properties:
- Polar Surface Area: 64.8 Ų
- LogP: 3.1