2-[(propan-2-yl)amino]acetonitrile

• ChemBase ID: 82382
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N#CCNC(C)C
• Canonical SMILES: CC(NCC#N)C
• InChI: InChI=1S/C5H10N2/c1-5(2)7-4-3-6/h5,7H,4H2,1-2H3
• InChIKey: KCMLHEAFFIUPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]acetonitrile
• IUPAC Traditional name: 2-(isopropylamino)acetonitrile
• Synonyms: 2-(isopropylamino)acetonitrile; 2-(propan-2-ylamino)acetonitrile

Database IDs

• CAS Number: 16728-80-6
• MDL Number: MFCD01763829
• PubChem SID: 162069501
• PubChem CID: 2778461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44899425
• LogD (pH = 7.4): 0.1020229
• Log P: 0.11643668
• Molar Refractivity: 28.9247 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.203

Product Information

• Purity: 95%; TECH