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

• ChemBase ID: 187095
• Molecular Formular: C24H26ClNO2
• Molecular Mass: 395.92174
• Monoisotopic Mass: 395.16520676
• SMILES: c12cc(C(Cc3ccccc3)CCNCc3ccccc3)ccc1OCO2.Cl
• Canonical SMILES: c1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)Cc1ccccc1.Cl
• InChI: InChI=1S/C24H25NO2.ClH/c1-3-7-19(8-4-1)15-22(13-14-25-17-20-9-5-2-6-10-20)21-11-12-23-24(16-21)27-18-26-23;/h1-12,16,22,25H,13-15,17-18H2;1H
• InChIKey: SJXMDIILGACDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243005
• PubChem CID: 2921099

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2608538
• LogD (pH = 7.4): 2.9906332
• Log P: 5.477923
• Molar Refractivity: 108.2861 cm^3
• Polarizability: 42.60769 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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