4-(cyclopropylamino)-3-methylbenzonitrile

• ChemBase ID: 277202
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N(c1c(cc(C#N)cc1)C)C1CC1
• Canonical SMILES: N#Cc1ccc(c(c1)C)NC1CC1
• InChI: InChI=1S/C11H12N2/c1-8-6-9(7-12)2-5-11(8)13-10-3-4-10/h2,5-6,10,13H,3-4H2,1H3
• InChIKey: HXAWXHSGVPCOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylamino)-3-methylbenzonitrile
• IUPAC Traditional name: 4-(cyclopropylamino)-3-methylbenzonitrile
• Synonyms: 4-(cyclopropylamino)-3-methylbenzonitrile

Database IDs

• MDL Number: MFCD12766883
• PubChem SID: 164333112
• PubChem CID: 54594543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2806666
• LogD (pH = 7.4): 2.2811005
• Log P: 2.281106
• Molar Refractivity: 54.2258 cm^3
• Polarizability: 19.864616 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%