3-[(2H3)methyl(pentyl)amino]propanenitrile

• ChemBase ID: 174168
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: CCCCCN(CCC#N)C
• Canonical SMILES: CCCCCN(CCC#N)C
• InChI: InChI=1S/C9H18N2/c1-3-4-5-8-11(2)9-6-7-10/h3-6,8-9H2,1-2H3
• InChIKey: WCYOUTNXDJQKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methyl(pentyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(^2H₃)methyl(pentyl)amino]propanenitrile
• Synonyms: 3-(Methylpentylamino)propanenitrile-d3; 3-(N-Methyl-N-pentyl-amino)propionitrile-d3

Database IDs

• CAS Number: 1185103-36-9
• PubChem SID: 164230078
• PubChem CID: 45039872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21740033
• LogD (pH = 7.4): 1.4015841
• Log P: 1.731582
• Molar Refractivity: 48.226 cm^3
• Polarizability: 18.684736 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate; Methanol
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Refrigerator