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

• ChemBase ID: 13637
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(cc2c(cc1)OCO2)CNC1CCCC1.Cl
• Canonical SMILES: C1CCC(C1)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12;/h5-7,11,14H,1-4,8-9H2;1H
• InChIKey: HQABFZPCDXEXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06799775
• PubChem SID: 160976944
• PubChem CID: 17289670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6935347
• LogD (pH = 7.4): 0.1929891
• Log P: 2.50953
• Molar Refractivity: 61.4861 cm^3
• Polarizability: 24.633032 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