[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 182719
• Molecular Formular: C27H40ClNO2
• Molecular Mass: 446.065
• Monoisotopic Mass: 445.27475721
• SMILES: N(Cc1ccc(cc1)OC)(CCC1(CC(OCC1)(C)C)Cc1ccccc1)C(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)CN(C(C)C)CCC1(CCOC(C1)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C27H39NO2.ClH/c1-22(2)28(20-24-11-13-25(29-5)14-12-24)17-15-27(16-18-30-26(3,4)21-27)19-23-9-7-6-8-10-23;/h6-14,22H,15-21H2,1-5H3;1H
• InChIKey: ZPBJXEBENGLRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl][(4-methoxyphenyl)methyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: [2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl](isopropyl)[(4-methoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164238629
• PubChem CID: 52993265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4355621
• LogD (pH = 7.4): 3.3553674
• Log P: 5.8943276
• Molar Refractivity: 126.4309 cm^3
• Polarizability: 49.691566 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds