3-[(propan-2-yl)amino]propanenitrile

• ChemBase ID: 24377
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CCCNC(C)C
• Canonical SMILES: CC(NCCC#N)C
• InChI: InChI=1S/C6H12N2/c1-6(2)8-5-3-4-7/h6,8H,3,5H2,1-2H3
• InChIKey: XBAXAJAODIQLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)amino]propanenitrile
• IUPAC Traditional name: 3-(isopropylamino)propanenitrile
• Synonyms: 3-(Isopropylamino)propanenitrile

Database IDs

• CAS Number: 692-98-8
• MDL Number: MFCD00053280
• PubChem SID: 160987684
• PubChem CID: 136494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1776507
• LogD (pH = 7.4): -0.44416967
• Log P: 0.3534494
• Molar Refractivity: 33.6241 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.121

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%