N-(3-aminopropyl)-2-bromo-5-methoxybenzamide

• ChemBase ID: 272790
• Molecular Formular: C11H15BrN2O2
• Molecular Mass: 287.153
• Monoisotopic Mass: 286.03168973
• SMILES: c1(C(=O)NCCCN)c(ccc(c1)OC)Br
• Canonical SMILES: COc1cc(C(=O)NCCCN)c(cc1)Br
• InChI: InChI=1S/C11H15BrN2O2/c1-16-8-3-4-10(12)9(7-8)11(15)14-6-2-5-13/h3-4,7H,2,5-6,13H2,1H3,(H,14,15)
• InChIKey: NVKQHQIIHOJJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-bromo-5-methoxybenzamide
• IUPAC Traditional name: N-(3-aminopropyl)-2-bromo-5-methoxybenzamide
• Synonyms: N-(3-aminopropyl)-2-bromo-5-methoxybenzamide

Database IDs

• MDL Number: MFCD09929544
• PubChem SID: 164328700
• PubChem CID: 24691299

CALCULATED PROPERTIES

• Acid pKa: 13.259051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0869145
• LogD (pH = 7.4): -1.3628088
• Log P: 0.9216195
• Molar Refractivity: 66.9343 cm^3
• Polarizability: 25.56516 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.983

Product Information

• Purity: 95%