1-[(2-chlorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 78630
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(Cc2ccccc2Cl)CCCNCC1
• Canonical SMILES: Clc1ccccc1CN1CCNCCC1
• InChI: InChI=1S/C12H17ClN2/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-10H2
• InChIKey: FTMQQFQWZMWCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(2-Chlorobenzyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD01312090
• PubChem SID: 162043393
• PubChem CID: 2774069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9633151
• LogD (pH = 7.4): -0.507846
• Log P: 2.0427186
• Molar Refractivity: 65.0263 cm^3
• Polarizability: 25.567774 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant