4-({3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-hydroxypropyl}amino)phenol

• ChemBase ID: 189873
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC(CNc1ccc(cc1)O)O
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC(CNc1ccc(cc1)O)O
• InChI: InChI=1S/C21H28N2O4/c1-14-19-11-21(27-3)20(26-2)10-15(19)8-9-23(14)13-18(25)12-22-16-4-6-17(24)7-5-16/h4-7,10-11,14,18,22,24-25H,8-9,12-13H2,1-3H3/t14-,18?/m0/s1
• InChIKey: GPPUNOGTSDZNGM-PIVQAISJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-hydroxypropyl}amino)phenol
• IUPAC Traditional name: 4-({3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl}amino)phenol

Database IDs

• PubChem SID: 164245783
• PubChem CID: 16397377

CALCULATED PROPERTIES

• Acid pKa: 10.345995
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.053083092
• LogD (pH = 7.4): 1.8163625
• Log P: 2.3963623
• Molar Refractivity: 107.4817 cm^3
• Polarizability: 40.928356 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds