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

• ChemBase ID: 209190
• Molecular Formular: C23H30ClNO4
• Molecular Mass: 419.9416
• Monoisotopic Mass: 419.18633613
• SMILES: c12cc(ccc1OCO2)C(CCC(C)C)CCNCc1cc2c(OCO2)cc1.Cl
• Canonical SMILES: CC(CCC(c1ccc2c(c1)OCO2)CCNCc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C23H29NO4.ClH/c1-16(2)3-5-18(19-6-8-21-23(12-19)28-15-26-21)9-10-24-13-17-4-7-20-22(11-17)27-14-25-20;/h4,6-8,11-12,16,18,24H,3,5,9-10,13-15H2,1-2H3;1H
• InChIKey: MMSBLBNPAYNHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265100
• PubChem CID: 52994074

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9463804
• LogD (pH = 7.4): 2.8841314
• Log P: 5.143509
• Molar Refractivity: 107.7086 cm^3
• Polarizability: 42.86704 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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