4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride

• ChemBase ID: 208108
• Molecular Formular: C21H28ClNO3
• Molecular Mass: 377.90492
• Monoisotopic Mass: 377.17577144
• SMILES: c1(cc(c(cc1)OC)OC)C1(CNCc2ccc(cc2)O)CCCC1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1(CNCc2ccc(cc2)O)CCCC1.Cl
• InChI: InChI=1S/C21H27NO3.ClH/c1-24-19-10-7-17(13-20(19)25-2)21(11-3-4-12-21)15-22-14-16-5-8-18(23)9-6-16;/h5-10,13,22-23H,3-4,11-12,14-15H2,1-2H3;1H
• InChIKey: SKXQLIZXPCGRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride
• IUPAC Traditional name: 4-[({[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}amino)methyl]phenol hydrochloride

Database IDs

• PubChem SID: 164264018
• PubChem CID: 52994043

CALCULATED PROPERTIES

• Acid pKa: 9.141431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8915134
• LogD (pH = 7.4): 1.7762895
• Log P: 3.238515
• Molar Refractivity: 99.8504 cm^3
• Polarizability: 39.17574 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds