(2H-1,3-benzodioxol-5-ylmethyl)(cyclohexylmethyl)amine hydrochloride

• ChemBase ID: 123952
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c12c(OCO1)ccc(c2)CNCC1CCCCC1.Cl
• Canonical SMILES: C1CCC(CC1)CNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14;/h6-8,12,16H,1-5,9-11H2;1H
• InChIKey: FZBWYZDBRPXJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(cyclohexylmethyl)amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(cyclohexylmethyl)amine hydrochloride
• Synonyms: 1-(benzo[d][1,3]dioxol-5-yl)-N-(cyclohexylmethyl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218305
• PubChem CID: 17157858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.059595313
• LogD (pH = 7.4): 0.881513
• Log P: 3.2691114
• Molar Refractivity: 70.8179 cm^3
• Polarizability: 28.319267 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl