1-benzyl-1,4-diazepane dihydrochloride

• ChemBase ID: 271176
• Molecular Formular: C12H20Cl2N2
• Molecular Mass: 263.2066
• Monoisotopic Mass: 262.10035401
• SMILES: N1(Cc2ccccc2)CCCNCC1.Cl.Cl
• Canonical SMILES: N1CCCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H18N2.2ClH/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14;;/h1-3,5-6,13H,4,7-11H2;2*1H
• InChIKey: GFWUOEIJRTXLJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-benzyl-1,4-diazepane dihydrochloride
• Synonyms: 1-benzyl-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD08448233
• PubChem SID: 164327086
• PubChem CID: 17750347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.602495
• LogD (pH = 7.4): -1.4710302
• Log P: 1.438674
• Molar Refractivity: 60.2215 cm^3
• Polarizability: 23.75333 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%