N-[(3-bromophenyl)methyl]cyclopropanamine

• ChemBase ID: 255603
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: C1(CC1)NCc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)CNC1CC1
• InChI: InChI=1S/C10H12BrN/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h1-3,6,10,12H,4-5,7H2
• InChIKey: DQACTPWGWIMYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(3-bromophenyl)methyl]cyclopropanamine
• Synonyms: (3-bromobenzyl)cyclopropylamine; N-(3-bromobenzyl)-N-cyclopropylamine

Database IDs

• CAS Number: 892570-95-5
• MDL Number: MFCD07408575
• PubChem SID: 164311513
• PubChem CID: 4720474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.37132865
• LogD (pH = 7.4): 0.87436175
• Log P: 2.7659118
• Molar Refractivity: 54.14 cm^3
• Polarizability: 21.19406 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%