Molecule ID: 12049689

IUPAC Name: 4-[(3R)-3-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol

Description: The molecule is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is an enantiomer of a 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.

SMILES: C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1

SELFIES: [C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.7 Ų
- LogP: 2.7