({4-[4-(4-bromobenzoyl)phenyl]phenyl}methyl)(methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 2931
• Molecular Formular: C24H22BrNO
• Molecular Mass: 420.34158
• Monoisotopic Mass: 419.08847633
• SMILES: CN(CC=C)Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(Br)cc1
• Canonical SMILES: C=CCN(Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
• InChIKey: YATCZCSDJCQNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[4-(4-bromobenzoyl)phenyl]phenyl}methyl)(methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: ({4-[4-(4-bromobenzoyl)phenyl]phenyl}methyl)(methyl)prop-2-en-1-ylamine
• Synonyms: (4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone

Database IDs

• PubChem SID: 160966378; 46506368
• PubChem CID: 445986

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6197464
• LogD (pH = 7.4): 5.365171
• Log P: 6.5212235
• Molar Refractivity: 117.0979 cm^3
• Polarizability: 46.06171 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.79
• LOG S: -6.69
• Solubility (Water): 8.61e-05 g/l

DETAILS

DrugBank - DB03234

Drug information: experimental