3-amino-N-[(2-bromophenyl)methyl]-N-methylpropanamide

• ChemBase ID: 273070
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: C(=O)(N(Cc1c(Br)cccc1)C)CCN
• Canonical SMILES: NCCC(=O)N(Cc1ccccc1Br)C
• InChI: InChI=1S/C11H15BrN2O/c1-14(11(15)6-7-13)8-9-4-2-3-5-10(9)12/h2-5H,6-8,13H2,1H3
• InChIKey: ZMJJFHRCXVOPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2-bromophenyl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 3-amino-N-[(2-bromophenyl)methyl]-N-methylpropanamide
• Synonyms: 3-amino-N-[(2-bromophenyl)methyl]-N-methylpropanamide

Database IDs

• MDL Number: MFCD12809068
• PubChem SID: 164328980
• PubChem CID: 51890269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7108791
• LogD (pH = 7.4): -0.48814136
• Log P: 1.2231724
• Molar Refractivity: 64.5538 cm^3
• Polarizability: 25.025732 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%