4-cyclopentylbutan-2-amine hydrochloride

• ChemBase ID: 278334
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: Cl.NC(CCC1CCCC1)C
• Canonical SMILES: CC(CCC1CCCC1)N.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-8(10)6-7-9-4-2-3-5-9;/h8-9H,2-7,10H2,1H3;1H
• InChIKey: FYGUAAIRUVGXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentylbutan-2-amine hydrochloride
• IUPAC Traditional name: 4-cyclopentylbutan-2-amine hydrochloride
• Synonyms: 4-cyclopentylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD19982542
• PubChem SID: 164334244
• PubChem CID: 53536951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7556426
• LogD (pH = 7.4): -0.4591927
• Log P: 2.2720144
• Molar Refractivity: 44.7606 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%