N-(2H-1,3-benzodioxol-5-ylmethyl)cyclohexanamine hydrochloride

• ChemBase ID: 11107
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: c12c(OCO1)ccc(c2)CNC1CCCCC1.Cl
• Canonical SMILES: C1CCC(CC1)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-2-4-12(5-3-1)15-9-11-6-7-13-14(8-11)17-10-16-13;/h6-8,12,15H,1-5,9-10H2;1H
• InChIKey: BILHUAGLEOWGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclohexanamine hydrochloride
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclohexanamine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-cyclohexyl-amine hydrochloride

Database IDs

• MDL Number: MFCD03596850
• PubChem SID: 160974414
• PubChem CID: 24181968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25518113
• LogD (pH = 7.4): 0.5693005
• Log P: 2.9540987
• Molar Refractivity: 66.0871 cm^3
• Polarizability: 26.4759 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false