4-chloro-2-(propylamino)benzonitrile

• ChemBase ID: 271164
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: N#Cc1c(cc(cc1)Cl)NCCC
• Canonical SMILES: CCCNc1cc(Cl)ccc1C#N
• InChI: InChI=1S/C10H11ClN2/c1-2-5-13-10-6-9(11)4-3-8(10)7-12/h3-4,6,13H,2,5H2,1H3
• InChIKey: PHYMDIGNQHODNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(propylamino)benzonitrile
• IUPAC Traditional name: 4-chloro-2-(propylamino)benzonitrile
• Synonyms: 4-chloro-2-(propylamino)benzonitrile

Database IDs

• MDL Number: MFCD12119008
• PubChem SID: 164327074
• PubChem CID: 43681701

CALCULATED PROPERTIES

• Acid pKa: 18.48676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7847428
• LogD (pH = 7.4): 2.7854857
• Log P: 2.785495
• Molar Refractivity: 56.0508 cm^3
• Polarizability: 20.687544 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%