4-(pyrrolidin-1-ylmethyl)benzonitrile hydrochloride

• ChemBase ID: 55239
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: N#Cc1ccc(CN2CCCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14;/h3-6H,1-2,7-8,10H2;1H
• InChIKey: FMWKVTSUELIPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)benzonitrile hydrochloride
• Synonyms: 4-(Pyrrolidin-1-ylmethyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 78064-96-7
• MDL Number: MFCD13857415
• PubChem SID: 162060002
• PubChem CID: 54758799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.966633
• LogD (pH = 7.4): 0.6736968
• Log P: 2.1765363
• Molar Refractivity: 57.8633 cm^3
• Polarizability: 22.184399 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false