3-[(2-cyanoethyl)(phenyl)amino]propanenitrile

• ChemBase ID: 269801
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: N#CCCN(c1ccccc1)CCC#N
• Canonical SMILES: N#CCCN(c1ccccc1)CCC#N
• InChI: InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
• InChIKey: NSVHSAUVIFTVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-cyanoethyl)(phenyl)amino]propanenitrile
• Synonyms: 3-[(2-cyanoethyl)(phenyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD00019855
• PubChem SID: 164325711
• PubChem CID: 73780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6264156
• LogD (pH = 7.4): 1.6271698
• Log P: 1.6271795
• Molar Refractivity: 60.0132 cm^3
• Polarizability: 22.2009 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.374

Product Information

• Purity: 95%