3-[(prop-2-en-1-yl)amino]propanenitrile

• ChemBase ID: 24399
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: N#CCCNCC=C
• Canonical SMILES: C=CCNCCC#N
• InChI: InChI=1S/C6H10N2/c1-2-5-8-6-3-4-7/h2,8H,1,3,5-6H2
• InChIKey: QACOAACFEMBVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)amino]propanenitrile
• IUPAC Traditional name: 3-(prop-2-en-1-ylamino)propanenitrile
• Synonyms: 3-(Allylamino)propanenitrile

Database IDs

• MDL Number: MFCD10687302
• PubChem SID: 160987706
• PubChem CID: 237360

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.5335939
• LogD (pH = 7.4): 0.03175396
• Log P: 0.31131625
• Molar Refractivity: 33.6194 cm^3
• Polarizability: 12.912192 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false