[(3-bromophenyl)methyl](ethyl)amine

• ChemBase ID: 255523
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1c(Br)cccc1CNCC
• Canonical SMILES: CCNCc1cccc(c1)Br
• InChI: InChI=1S/C9H12BrN/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6,11H,2,7H2,1H3
• InChIKey: ZKUHSZJORZCOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(3-bromophenyl)methyl](ethyl)amine
• Synonyms: (3-bromobenzyl)ethylamine; [(3-bromophenyl)methyl](ethyl)amine

Database IDs

• CAS Number: 90389-91-6
• MDL Number: MFCD07405019
• PubChem SID: 164311433
• PubChem CID: 457589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53187436
• LogD (pH = 7.4): 0.46623233
• Log P: 2.6571553
• Molar Refractivity: 51.6774 cm^3
• Polarizability: 20.07777 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%