4-bromo-N,N-diethyl-3-methoxybenzamide

• ChemBase ID: 91361
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: O=C(c1cc(c(cc1)Br)OC)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)Br)CC
• InChI: InChI=1S/C12H16BrNO2/c1-4-14(5-2)12(15)9-6-7-10(13)11(8-9)16-3/h6-8H,4-5H2,1-3H3
• InChIKey: NWNLRFDXNWIDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-diethyl-3-methoxybenzamide
• IUPAC Traditional name: 4-bromo-N,N-diethyl-3-methoxybenzamide
• Synonyms: N,N-Diethyl-4-bromo-3-methoxybenzamide 98%

Database IDs

• CAS Number: 889676-36-2
• MDL Number: MFCD08436037
• PubChem SID: 162078060
• PubChem CID: 25307032

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.595935
• LogD (pH = 7.4): 2.5959356
• Log P: 2.5959356
• Molar Refractivity: 68.513 cm^3
• Polarizability: 25.859652 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant/Keep Cold