3-(tert-butylamino)propanenitrile

• ChemBase ID: 9901
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: C(NCCC#N)(C)(C)C
• Canonical SMILES: N#CCCNC(C)(C)C
• InChI: InChI=1S/C7H14N2/c1-7(2,3)9-6-4-5-8/h9H,4,6H2,1-3H3
• InChIKey: DGXPYBHONIFYLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylamino)propanenitrile
• IUPAC Traditional name: 3-(tert-butylamino)propanenitrile
• Synonyms: 3-(tert-butylamino)propanenitrile; 3-(tert-Butylamino)propionitrile

Database IDs

• CAS Number: 21539-53-7
• MDL Number: MFCD00045637
• PubChem SID: 160973208
• PubChem CID: 2757246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9707152
• LogD (pH = 7.4): -0.24335347
• Log P: 0.6340261
• Molar Refractivity: 38.2623 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/10mm
• Density: 0.86
• Hydrophobicity(logP): 0.52

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 99%

DETAILS

MP Biomedicals - 05211669

MP Biomedicals Rare Chemical collection