3-(cyclohexylamino)propanenitrile

• ChemBase ID: 8092
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: C1CC(CCC1)NCCC#N
• Canonical SMILES: N#CCCNC1CCCCC1
• InChI: InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2
• InChIKey: OLUJYRYCQHJDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)propanenitrile
• IUPAC Traditional name: 3-(cyclohexylamino)propanenitrile
• Synonyms: N-(2-CYANOETHYL)CYCLOHEXYLAMINE; 3-(cyclohexylamino)propanenitrile; 3-(Cyclohexylamino)propionitrile

Database IDs

• CAS Number: 702-03-4
• EC Number: 211-864-5
• MDL Number: MFCD00021325
• PubChem SID: 160971399
• PubChem CID: 61201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3472985
• LogD (pH = 7.4): 0.35488057
• Log P: 1.379337
• Molar Refractivity: 45.4709 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124°C/4mm; 78-79°C
• Density: 0.94

Safety Information

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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05220453

MP Biomedicals Rare Chemical collection