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

• ChemBase ID: 243445
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c12c(OCO1)ccc(c2)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H17NO2/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
• InChIKey: LOYZMUZNAPZSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)cyclopentanamine
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylamine; (1,3-benzodioxol-5-ylmethyl)cyclopentylamine

Database IDs

• CAS Number: 114413-77-3
• MDL Number: MFCD01468985
• PubChem SID: 164299355
• PubChem CID: 871518

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

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%