5-amino-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 292956
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: Nc1cc(C#N)c(cc1)N1CCCC1
• Canonical SMILES: N#Cc1cc(N)ccc1N1CCCC1
• InChI: InChI=1S/C11H13N3/c12-8-9-7-10(13)3-4-11(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: FVSSHGNFKHGMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-amino-2-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 5-Amino-2-(pyrrolidin-1-yl)benzonitrile; 5-amino-2-(1-pyrrolidinyl)benzonitrile

Database IDs

• CAS Number: 219921-68-3
• MDL Number: MFCD09864592
• PubChem SID: 180678487
• PubChem CID: 10750087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4749856
• LogD (pH = 7.4): 1.5137401
• Log P: 1.5142574
• Molar Refractivity: 58.4496 cm^3
• Polarizability: 21.075363 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%