(2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine hydrochloride

• ChemBase ID: 187265
• Molecular Formular: C24H32ClNO3
• Molecular Mass: 417.96878
• Monoisotopic Mass: 417.20707157
• SMILES: C1(c2ccc(cc2)C)(CC(OCC1)(C)C)CCNCc1cc2c(OCO2)cc1.Cl
• Canonical SMILES: Cc1ccc(cc1)C1(CCNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C24H31NO3.ClH/c1-18-4-7-20(8-5-18)24(11-13-28-23(2,3)16-24)10-12-25-15-19-6-9-21-22(14-19)27-17-26-21;/h4-9,14,25H,10-13,15-17H2,1-3H3;1H
• InChIKey: YIVFTBLYTMYNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)({2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine hydrochloride

Database IDs

• PubChem SID: 164243175
• PubChem CID: 44784600

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3865461
• LogD (pH = 7.4): 2.2907195
• Log P: 4.587654
• Molar Refractivity: 111.7127 cm^3
• Polarizability: 43.983707 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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