3-[(3-chlorophenyl)methyl]pyrrolidine

• ChemBase ID: 245873
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: N1CC(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CC1CNCC1
• InChI: InChI=1S/C11H14ClN/c12-11-3-1-2-9(7-11)6-10-4-5-13-8-10/h1-3,7,10,13H,4-6,8H2
• InChIKey: VVEHQTPUBNGBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]pyrrolidine
• Synonyms: 3-[(3-chlorophenyl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD07383254
• PubChem SID: 164301783
• PubChem CID: 71757818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47999075
• LogD (pH = 7.4): -0.36263704
• Log P: 2.7603092
• Molar Refractivity: 56.2068 cm^3
• Polarizability: 22.11942 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%