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

• ChemBase ID: 252472
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(Cc2ccc(Cl)cc2)CCCNCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C12H17ClN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
• InChIKey: XUFLZPFWTDGFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40389-65-9
• MDL Number: MFCD03407501
• PubChem SID: 164308382
• PubChem CID: 15634377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9441607
• LogD (pH = 7.4): -0.50585264
• Log P: 2.0427186
• Molar Refractivity: 65.0263 cm^3
• Polarizability: 25.563103 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%