[(3-bromophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 312645
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C(=C)CNCc1cc(Br)ccc1
• Canonical SMILES: C=CCNCc1cccc(c1)Br
• InChI: InChI=1S/C10H12BrN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h2-5,7,12H,1,6,8H2
• InChIKey: GQAFXFFNHAJIOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-(3-bromobenzyl)-2-propen-1-amine

Database IDs

• CAS Number: 893569-90-9
• MDL Number: MFCD07406272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -9.031191E-4
• LogD (pH = 7.4): 1.4790162
• Log P: 3.0315971
• Molar Refractivity: 56.0915 cm^3
• Polarizability: 21.6588 Å^3
• Polar Surface Area: 12.03 Å^2