N-{[4-(4-bromophenoxy)phenyl]methyl}cyclopropanamine

• ChemBase ID: 272518
• Molecular Formular: C16H16BrNO
• Molecular Mass: 318.20834
• Monoisotopic Mass: 317.04152614
• SMILES: C1(CC1)NCc1ccc(Oc2ccc(Br)cc2)cc1
• Canonical SMILES: Brc1ccc(cc1)Oc1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C16H16BrNO/c17-13-3-9-16(10-4-13)19-15-7-1-12(2-8-15)11-18-14-5-6-14/h1-4,7-10,14,18H,5-6,11H2
• InChIKey: DCRPMZVFPKONPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-bromophenoxy)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(4-bromophenoxy)phenyl]methyl}cyclopropanamine
• Synonyms: N-{[4-(4-bromophenoxy)phenyl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD12453398
• PubChem SID: 164328428
• PubChem CID: 43282937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1272508
• LogD (pH = 7.4): 2.3670776
• Log P: 4.266199
• Molar Refractivity: 80.3808 cm^3
• Polarizability: 31.488926 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.055

Product Information

• Purity: 95%