3-(dodecylamino)propanenitrile

• ChemBase ID: 8552
• Molecular Formular: C15H30N2
• Molecular Mass: 238.4121
• Monoisotopic Mass: 238.24089897
• SMILES: C(CCCNCCC#N)CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCNCCC#N
• InChI: InChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h17H,2-12,14-15H2,1H3
• InChIKey: DKRQDOPNZFOLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecylamino)propanenitrile
• IUPAC Traditional name: 3-(dodecylamino)propanenitrile
• Synonyms: 3-(Dodecylamino)propionitrile

Database IDs

• CAS Number: 4763-40-0
• MDL Number: MFCD00060312
• PubChem SID: 160971859
• PubChem CID: 78499

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8724202
• LogD (pH = 7.4): 3.6017008
• Log P: 4.4605145
• Molar Refractivity: 75.1383 cm^3
• Polarizability: 29.760616 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 13

PROPERTIES

Physical Property

• Boiling Point: 140°C/1mm
• Density: 0.86

Safety Information

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