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

• ChemBase ID: 173646
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: C(CN(CCC#N)C)C#N
• Canonical SMILES: CN(CCC#N)CCC#N
• InChI: InChI=1S/C7H11N3/c1-10(6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3
• InChIKey: NPMCIHCQSNHBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(methyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-cyanoethyl)(methyl)amino]propanenitrile
• Synonyms: 3-[(2-cyanoethyl)(methyl)amino]propanenitrile; 3,3'-(Methylimino)di-propionitrile; Bis(2-cyanoethyl)methylamine; Methyl Bis(β-cyanoethyl)amine; NSC 8171; 3,3'-Methylimino-di-propionitrile

Database IDs

• CAS Number: 1555-58-4
• MDL Number: MFCD00045638
• PubChem SID: 164229556
• PubChem CID: 73779

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32403442
• LogD (pH = 7.4): -0.26475137
• Log P: -0.26394072
• Molar Refractivity: 39.5147 cm^3
• Polarizability: 14.835973 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Hydrophobicity(logP): -0.265

Product Information

• Purity: 95%