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

• ChemBase ID: 180984
• Molecular Formular: C26H38ClNO
• Molecular Mass: 416.03902
• Monoisotopic Mass: 415.26419252
• SMILES: N(Cc1ccccc1)(CCC1(CC(OCC1)(C)C)Cc1ccccc1)C(C)C.Cl
• Canonical SMILES: CC(N(Cc1ccccc1)CCC1(CCOC(C1)(C)C)Cc1ccccc1)C.Cl
• InChI: InChI=1S/C26H37NO.ClH/c1-22(2)27(20-24-13-9-6-10-14-24)17-15-26(16-18-28-25(3,4)21-26)19-23-11-7-5-8-12-23;/h5-14,22H,15-21H2,1-4H3;1H
• InChIKey: FQMIAIZSFZCPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236894
• PubChem CID: 52993148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.581854
• LogD (pH = 7.4): 3.390407
• Log P: 6.0519986
• Molar Refractivity: 119.9677 cm^3
• Polarizability: 47.213406 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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