N-[(2-bromophenyl)methyl]cyclopropanamine

• ChemBase ID: 255529
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(CC1)NCc1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1CNC1CC1
• InChI: InChI=1S/C10H12BrN/c11-10-4-2-1-3-8(10)7-12-9-5-6-9/h1-4,9,12H,5-7H2
• InChIKey: SBKDFWWYKALTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-bromophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-bromophenyl)methyl]cyclopropanamine
• Synonyms: N-(2-bromobenzyl)-N-cyclopropylamine

Database IDs

• MDL Number: MFCD09808799
• PubChem SID: 164311439
• PubChem CID: 20120601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.06631946
• LogD (pH = 7.4): 1.7759522
• Log P: 2.7659118
• Molar Refractivity: 54.14 cm^3
• Polarizability: 21.194883 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.727

Product Information

• Purity: 95%