2-(butylamino)benzonitrile

• ChemBase ID: 292149
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#Cc1ccccc1NCCCC
• Canonical SMILES: CCCCNc1ccccc1C#N
• InChI: InChI=1S/C11H14N2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,13H,2-3,8H2,1H3
• InChIKey: VJOGMKBPRFJBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)benzonitrile
• IUPAC Traditional name: 2-(butylamino)benzonitrile
• Synonyms: 2-(Butylamino)benzonitrile

Database IDs

• CAS Number: 5589-61-7
• MDL Number: MFCD11144682
• PubChem SID: 180677680
• PubChem CID: 23293014

CALCULATED PROPERTIES

• Acid pKa: 19.410017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6225698
• LogD (pH = 7.4): 2.6259756
• Log P: 2.6260192
• Molar Refractivity: 55.847 cm^3
• Polarizability: 20.683008 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%