3-[butyl(phenyl)amino]propanenitrile

• ChemBase ID: 287368
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N#CCCN(CCCC)c1ccccc1
• Canonical SMILES: CCCCN(c1ccccc1)CCC#N
• InChI: InChI=1S/C13H18N2/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,11-12H2,1H3
• InChIKey: KMGZOJSHGRNXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[butyl(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[butyl(phenyl)amino]propanenitrile
• Synonyms: 3-(Butyl(phenyl)amino)propanenitrile

Database IDs

• CAS Number: 61852-40-2
• MDL Number: MFCD00019863
• PubChem SID: 180672899
• PubChem CID: 112757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1423829
• LogD (pH = 7.4): 3.1776648
• Log P: 3.1781335
• Molar Refractivity: 64.1235 cm^3
• Polarizability: 24.222755 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%