N-(3-aminopropyl)-4-bromobenzamide

• ChemBase ID: 268168
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: C(=O)(c1ccc(cc1)Br)NCCCN
• Canonical SMILES: NCCCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H13BrN2O/c11-9-4-2-8(3-5-9)10(14)13-7-1-6-12/h2-5H,1,6-7,12H2,(H,13,14)
• InChIKey: BHYKTSGYXJTFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-4-bromobenzamide
• IUPAC Traditional name: N-(3-aminopropyl)-4-bromobenzamide
• Synonyms: N-(3-aminopropyl)-4-bromobenzamide

Database IDs

• MDL Number: MFCD01069850
• PubChem SID: 164324078
• PubChem CID: 10848722

CALCULATED PROPERTIES

• Acid pKa: 14.793231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9292446
• LogD (pH = 7.4): -1.205152
• Log P: 1.0792907
• Molar Refractivity: 60.4711 cm^3
• Polarizability: 23.003372 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%