[(2-bromo-5-methoxyphenyl)methyl]dimethylamine

• ChemBase ID: 91824
• Molecular Formular: C10H14BrNO
• Molecular Mass: 244.12826
• Monoisotopic Mass: 243.02587607
• SMILES: N(Cc1c(ccc(c1)OC)Br)(C)C
• Canonical SMILES: COc1ccc(c(c1)CN(C)C)Br
• InChI: InChI=1S/C10H14BrNO/c1-12(2)7-8-6-9(13-3)4-5-10(8)11/h4-6H,7H2,1-3H3
• InChIKey: KMYPJJLCQWNEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromo-5-methoxyphenyl)methyl]dimethylamine
• IUPAC Traditional name: [(2-bromo-5-methoxyphenyl)methyl]dimethylamine
• Synonyms: (2-Bromo-5-methoxyphenyl)-N,N-dimethylmethylamine; 4-Bromo-3-[(dimethylamino)methyl]anisole; 2-Bromo-5-methoxy-N,N-dimethylbenzylamine

Database IDs

• CAS Number: 10126-37-1
• MDL Number: MFCD06657799
• PubChem SID: 162078522
• PubChem CID: 3853169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9897802
• LogD (pH = 7.4): 2.3721304
• Log P: 2.525724
• Molar Refractivity: 58.6867 cm^3
• Polarizability: 22.62958 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant