N-[(3-bromophenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 264436
• Molecular Formular: C10H13BrClN
• Molecular Mass: 262.57392
• Monoisotopic Mass: 260.9919891
• SMILES: C1(CC1)NCc1cc(Br)ccc1.Cl
• Canonical SMILES: Brc1cccc(c1)CNC1CC1.Cl
• InChI: InChI=1S/C10H12BrN.ClH/c11-9-3-1-2-8(6-9)7-12-10-4-5-10;/h1-3,6,10,12H,4-5,7H2;1H
• InChIKey: FMVAAAYJFHFIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07111375
• PubChem SID: 164320346
• PubChem CID: 17294991

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

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%