(NE,1R,2R)-N-[(4-bromophenyl)methylidene]-2-phenylcyclopropan-1-amine

• ChemBase ID: 121921
• Molecular Formular: C16H14BrN
• Molecular Mass: 300.19306
• Monoisotopic Mass: 299.03096145
• SMILES: [C@@H]1([C@H](C1)c1ccccc1)/N=C/c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)/C=N/[C@@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C16H14BrN/c17-14-8-6-12(7-9-14)11-18-16-10-15(16)13-4-2-1-3-5-13/h1-9,11,15-16H,10H2/b18-11+/t15-,16-/m1/s1
• InChIKey: QBVGILJFRIOZBX-JDPRVQSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE,1R,2R)-N-[(4-bromophenyl)methylidene]-2-phenylcyclopropan-1-amine
• IUPAC Traditional name: (NE,1R,2R)-N-[(4-bromophenyl)methylidene]-2-phenylcyclopropan-1-amine
• Synonyms: (1R,2R,E)-N-(4-bromobenzylidene)-2-phenylcyclopropanamine

Database IDs

• PubChem SID: 162216274
• PubChem CID: 7353712

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.069404
• LogD (pH = 7.4): 4.6398396
• Log P: 4.6551795
• Molar Refractivity: 78.9964 cm^3
• Polarizability: 29.861082 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true