N-(3-aminopropyl)-3-bromobenzamide

• ChemBase ID: 267203
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: C(=O)(c1cc(Br)ccc1)NCCCN
• Canonical SMILES: NCCCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C10H13BrN2O/c11-9-4-1-3-8(7-9)10(14)13-6-2-5-12/h1,3-4,7H,2,5-6,12H2,(H,13,14)
• InChIKey: XLAVKJAJILOEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09930847
• PubChem SID: 164323113
• PubChem CID: 24692511

CALCULATED PROPERTIES

• Acid pKa: 14.664833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9292445
• LogD (pH = 7.4): -1.2051519
• Log P: 1.0792907
• Molar Refractivity: 60.4711 cm^3
• Polarizability: 23.003574 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%