3-[(cyclopentylmethyl)amino]propanenitrile

• ChemBase ID: 270361
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CCCNCC1CCCC1
• Canonical SMILES: N#CCCNCC1CCCC1
• InChI: InChI=1S/C9H16N2/c10-6-3-7-11-8-9-4-1-2-5-9/h9,11H,1-5,7-8H2
• InChIKey: XETQOWSGSNAIMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylmethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(cyclopentylmethyl)amino]propanenitrile
• Synonyms: 3-[(cyclopentylmethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD12166311
• PubChem SID: 164326271
• PubChem CID: 43317244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4772031
• LogD (pH = 7.4): 0.22487201
• Log P: 1.249781
• Molar Refractivity: 45.6007 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%