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

• ChemBase ID: 209035
• Molecular Formular: C24H34ClNO4
• Molecular Mass: 435.98406
• Monoisotopic Mass: 435.21763625
• SMILES: c12cc(ccc1OCO2)C(CCC(C)C)CCNCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNCCC(c2ccc3c(c2)OCO3)CCC(C)C)ccc1OC.Cl
• InChI: InChI=1S/C24H33NO4.ClH/c1-17(2)5-7-19(20-8-10-22-24(14-20)29-16-28-22)11-12-25-15-18-6-9-21(26-3)23(13-18)27-4;/h6,8-10,13-14,17,19,25H,5,7,11-12,15-16H2,1-4H3;1H
• InChIKey: CHICPYMFCZVZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264945
• PubChem CID: 52994067

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0047948
• LogD (pH = 7.4): 2.9174275
• Log P: 5.2049327
• Molar Refractivity: 114.8681 cm^3
• Polarizability: 45.44362 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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