1-benzyl-2-(chloromethyl)pyrrolidine hydrochloride

• ChemBase ID: 55491
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: N1(Cc2ccccc2)C(CCl)CCC1.Cl
• Canonical SMILES: ClCC1CCCN1Cc1ccccc1.Cl
• InChI: InChI=1S/C12H16ClN.ClH/c13-9-12-7-4-8-14(12)10-11-5-2-1-3-6-11;/h1-3,5-6,12H,4,7-10H2;1H
• InChIKey: XNVJXDMTKSJNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(chloromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-benzyl-2-(chloromethyl)pyrrolidine hydrochloride
• Synonyms: 1-Benzyl-2-(chloromethyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD01688272
• PubChem SID: 162060254
• PubChem CID: 3042641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.12900792
• LogD (pH = 7.4): 1.8709233
• Log P: 3.044697
• Molar Refractivity: 61.1552 cm^3
• Polarizability: 23.992916 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false