Molecule ID: 81610002

IUPAC Name: 2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-2-methylpropane-1,3-diol

Description: The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes. It is a diol, a tertiary amino compound and an aromatic ether. It derives from a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. It is a conjugate base of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+).

SMILES: COc1ccc(CN(C)CC(C)(CO)CO)cc1

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

InChI: InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3

Molecular Properties:
- Polar Surface Area: 52.9 Ų
- LogP: 1.0