2-(propylamino)acetonitrile

• ChemBase ID: 261942
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N#CCNCCC
• Canonical SMILES: CCCNCC#N
• InChI: InChI=1S/C5H10N2/c1-2-4-7-5-3-6/h7H,2,4-5H2,1H3
• InChIKey: YOEHYACECVSKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylamino)acetonitrile
• IUPAC Traditional name: 2-(propylamino)acetonitrile
• Synonyms: 2-(propylamino)acetonitrile

Database IDs

• MDL Number: MFCD11057913
• PubChem SID: 164317852
• PubChem CID: 12510987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37898389
• LogD (pH = 7.4): 0.20629066
• Log P: 0.22238405
• Molar Refractivity: 29.0299 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.017

Product Information

• Purity: 95%