4-chloro-2-[(cyclopropylmethyl)amino]benzonitrile

• ChemBase ID: 270318
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: c1(c(C#N)ccc(c1)Cl)NCC1CC1
• Canonical SMILES: N#Cc1ccc(cc1NCC1CC1)Cl
• InChI: InChI=1S/C11H11ClN2/c12-10-4-3-9(6-13)11(5-10)14-7-8-1-2-8/h3-5,8,14H,1-2,7H2
• InChIKey: VVWJHPLEPVJCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(cyclopropylmethyl)amino]benzonitrile
• IUPAC Traditional name: 4-chloro-2-[(cyclopropylmethyl)amino]benzonitrile
• Synonyms: 4-chloro-2-[(cyclopropylmethyl)amino]benzonitrile

Database IDs

• MDL Number: MFCD12119002
• PubChem SID: 164326228
• PubChem CID: 43681693

CALCULATED PROPERTIES

• Acid pKa: 18.234262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6858146
• LogD (pH = 7.4): 2.6867304
• Log P: 2.686742
• Molar Refractivity: 58.7202 cm^3
• Polarizability: 21.801773 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.568

Product Information

• Purity: 95%