(2H-1,3-benzodioxol-5-ylmethyl)[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]amine hydrochloride

• ChemBase ID: 187177
• Molecular Formular: C24H32ClNO3
• Molecular Mass: 417.96878
• Monoisotopic Mass: 417.20707157
• SMILES: c12c(OCO1)ccc(c2)CNCCC1(CC(OCC1)(C)C)Cc1ccccc1.Cl
• Canonical SMILES: CC1(C)OCCC(C1)(CCNCc1ccc2c(c1)OCO2)Cc1ccccc1.Cl
• InChI: InChI=1S/C24H31NO3.ClH/c1-23(2)17-24(11-13-28-23,15-19-6-4-3-5-7-19)10-12-25-16-20-8-9-21-22(14-20)27-18-26-21;/h3-9,14,25H,10-13,15-18H2,1-2H3;1H
• InChIKey: DJUZSOXWQMTYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]amine hydrochloride

Database IDs

• PubChem SID: 164243087
• PubChem CID: 2921195

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3202565
• LogD (pH = 7.4): 2.2463894
• Log P: 4.518801
• Molar Refractivity: 111.2725 cm^3
• Polarizability: 44.064777 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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