1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane

• ChemBase ID: 75885
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: Brc1cccc(c1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cccc(c1)Br
• InChI: InChI=1S/C13H19BrN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
• InChIKey: XUIRKBKKWOVRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-4-methyl-1,4-diazepane
• Synonyms: 1-(3-bromobenzyl)-4-methylperhydro-1,4-diazepine; 1-(3-Bromobenzyl)-4-methylhomopiperazine 97%

Database IDs

• CAS Number: 414885-80-6
• MDL Number: MFCD00811036
• PubChem SID: 162040803
• PubChem CID: 764720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.67311275
• LogD (pH = 7.4): 0.8887248
• Log P: 2.5904746
• Molar Refractivity: 73.139 cm^3
• Polarizability: 28.216375 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%