[3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 208588
• Molecular Formular: C23H32ClNO3
• Molecular Mass: 405.95808
• Monoisotopic Mass: 405.20707157
• SMILES: c12cc(ccc1OCO2)C(CCC(C)C)CCNCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNCCC(c1ccc2c(c1)OCO2)CCC(C)C.Cl
• InChI: InChI=1S/C23H31NO3.ClH/c1-17(2)4-7-19(20-8-11-22-23(14-20)27-16-26-22)12-13-24-15-18-5-9-21(25-3)10-6-18;/h5-6,8-11,14,17,19,24H,4,7,12-13,15-16H2,1-3H3;1H
• InChIKey: FURFIWJFTIGMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-6-methylheptyl][(4-methoxyphenyl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164264498
• PubChem CID: 52994059

CALCULATED PROPERTIES

• Log P: 5.362604
• Molar Refractivity: 108.4049 cm^3
• Polarizability: 42.936234 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1511552
• LogD (pH = 7.4): 2.9514503

PROPERTIES

Product Information

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