3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one

C23H22BrNO — CID 17370256

IUPAC3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(NC(CC(=O)c2ccc(C)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H22BrNO/c1-16-6-10-18(11-7-16)23(26)15-22(19-4-3-5-20(24)14-19)25-21-12-8-17(2)9-13-21/h3-14,22,25H,15H2,1-2H3
InChIKeyPGHIYRMZXMWDJM-UHFFFAOYSA-N
MW408.34 g/mol
LogP6.49
Rot. Bonds6

About 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one

3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one (PubChem CID 17370256) has the molecular formula C23H22BrNO and a molecular weight of 408.34 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
PubChem CID17370256
Molecular FormulaC23H22BrNO
Molecular Weight408.34 g/mol
Exact Mass407.09
IUPAC Name3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(NC(CC(=O)c2ccc(C)cc2)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H22BrNO/c1-16-6-10-18(11-7-16)23(26)15-22(19-4-3-5-20(24)14-19)25-21-12-8-17(2)9-13-21/h3-14,22,25H,15H2,1-2H3
InChIKeyPGHIYRMZXMWDJM-UHFFFAOYSA-N
XLogP6.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one (CID 17370256) is 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one is Cc1ccc(NC(CC(=O)c2ccc(C)cc2)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one?
The InChIKey is PGHIYRMZXMWDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO/c1-16-6-10-18(11-7-16)23(26)15-22(19-4-3-5-20(24)14-19)25-21-12-8-17(2)9-13-21/h3-14,22,25H,15H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one?
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one has a molecular weight of 408.34 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 17370256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).