2-amino-4-(pyrrolidin-1-yl)butanenitrile

• ChemBase ID: 284223
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: N#CC(CCN1CCCC1)N
• Canonical SMILES: N#CC(CCN1CCCC1)N
• InChI: InChI=1S/C8H15N3/c9-7-8(10)3-6-11-4-1-2-5-11/h8H,1-6,10H2
• InChIKey: PTCWNVCMKFQCLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(pyrrolidin-1-yl)butanenitrile
• IUPAC Traditional name: 2-amino-4-(pyrrolidin-1-yl)butanenitrile
• Synonyms: 2-amino-4-(pyrrolidin-1-yl)butanenitrile

Database IDs

• MDL Number: MFCD17277981
• PubChem SID: 180669754
• PubChem CID: 54595911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7144284
• LogD (pH = 7.4): -2.0812018
• Log P: -0.3931687
• Molar Refractivity: 45.1535 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.945

Product Information

• Purity: 95%