N-[(5-bromo-2-ethoxyphenyl)methyl]cyclopropanamine hydrochloride

• ChemBase ID: 270486
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: c1(c(ccc(c1)Br)OCC)CNC1CC1.Cl
• Canonical SMILES: CCOc1ccc(cc1CNC1CC1)Br.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c1-2-15-12-6-3-10(13)7-9(12)8-14-11-4-5-11;/h3,6-7,11,14H,2,4-5,8H2,1H3;1H
• InChIKey: GEFUNHDYUMWJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-ethoxyphenyl)methyl]cyclopropanamine hydrochloride
• IUPAC Traditional name: N-[(5-bromo-2-ethoxyphenyl)methyl]cyclopropanamine hydrochloride
• Synonyms: N-[(5-bromo-2-ethoxyphenyl)methyl]cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD07112080
• PubChem SID: 164326396
• PubChem CID: 17295640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.060402855
• LogD (pH = 7.4): 1.675439
• Log P: 2.9650486
• Molar Refractivity: 65.3518 cm^3
• Polarizability: 25.570805 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%