3-(heptylamino)propanenitrile

• ChemBase ID: 24350
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N#CCCNCCCCCCC
• Canonical SMILES: CCCCCCCNCCC#N
• InChI: InChI=1S/C10H20N2/c1-2-3-4-5-6-9-12-10-7-8-11/h12H,2-7,9-10H2,1H3
• InChIKey: HXNAJGRYFVSWFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptylamino)propanenitrile
• IUPAC Traditional name: 3-(heptylamino)propanenitrile
• Synonyms: 3-(Heptylamino)propanenitrile

Database IDs

• MDL Number: MFCD10687280
• PubChem SID: 160987657
• PubChem CID: 237290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3504232
• LogD (pH = 7.4): 1.3788574
• Log P: 2.2376714
• Molar Refractivity: 52.1333 cm^3
• Polarizability: 20.530266 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false