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

• ChemBase ID: 90546
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: N1(Cc2ccc(cc2)Br)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C13H19BrN2/c1-15-7-2-8-16(10-9-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11H2,1H3
• InChIKey: WQUWRVLHCKJAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-4-methyl-1,4-diazepane
• Synonyms: 1-(4-bromobenzyl)-4-methylperhydro-1,4-diazepine; 1-(4-Bromobenzyl)-4-methylperhydro-1,4-diazepine; 1-(4-Bromobenzyl)-4-methylhomopiperazine 97%

Database IDs

• CAS Number: 280560-78-3
• MDL Number: MFCD00810550
• PubChem SID: 162077343
• PubChem CID: 763047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6759082
• LogD (pH = 7.4): 0.8727792
• Log P: 2.5904746
• Molar Refractivity: 73.139 cm^3
• Polarizability: 28.216349 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-200°C/0.2mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%