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

• ChemBase ID: 270485
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: c12c(OCO1)ccc(c2)CNC1(C)CCCC1.Cl
• Canonical SMILES: CC1(CCCC1)NCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-14(6-2-3-7-14)15-9-11-4-5-12-13(8-11)17-10-16-12;/h4-5,8,15H,2-3,6-7,9-10H2,1H3;1H
• InChIKey: CVTLLIJLBXMTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylcyclopentan-1-amine hydrochloride
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylcyclopentan-1-amine hydrochloride
• Synonyms: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methylcyclopentan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD17480402
• PubChem SID: 164326395
• PubChem CID: 50988123

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.420227
• LogD (pH = 7.4): 0.39268827
• Log P: 2.7901065
• Molar Refractivity: 66.1243 cm^3
• Polarizability: 26.475899 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.466

Product Information

• Purity: 95%