1-(4-bromophenyl)propane-1,2-diamine

• ChemBase ID: 281999
• Molecular Formular: C9H13BrN2
• Molecular Mass: 229.11692
• Monoisotopic Mass: 228.02621043
• SMILES: C(c1ccc(cc1)Br)(C(N)C)N
• Canonical SMILES: NC(c1ccc(cc1)Br)C(N)C
• InChI: InChI=1S/C9H13BrN2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9H,11-12H2,1H3
• InChIKey: KPXSLYDRCRQFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)propane-1,2-diamine
• IUPAC Traditional name: 1-(4-bromophenyl)propane-1,2-diamine
• Synonyms: 1-(4-bromophenyl)propane-1,2-diamine

Database IDs

• MDL Number: MFCD16547817
• PubChem SID: 180667530
• PubChem CID: 47003650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6070685
• LogD (pH = 7.4): -0.48112452
• Log P: 1.5471252
• Molar Refractivity: 54.193 cm^3
• Polarizability: 21.606333 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%