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

C16H15BrClNO — CID 4120769

IUPAC1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C16H15BrClNO/c1-11-2-7-14(10-15(11)18)19-9-8-16(20)12-3-5-13(17)6-4-12/h2-7,10,19H,8-9H2,1H3
InChIKeyZHPWPCCTYCDVHW-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.10
Rot. Bonds5

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

1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one (PubChem CID 4120769) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one
PubChem CID4120769
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C16H15BrClNO/c1-11-2-7-14(10-15(11)18)19-9-8-16(20)12-3-5-13(17)6-4-12/h2-7,10,19H,8-9H2,1H3
InChIKeyZHPWPCCTYCDVHW-UHFFFAOYSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorophenyl)-3-(4-ethylanilino)-1-propanone
CID 2060430
2-bromo-N-(3-chlorophenyl)benzamide
CID 532188
3-bromo-N-(3-chlorophenyl)benzamide
CID 531997
1-(4-Bromophenyl)-3-(4-isopropylanilino)-1-propanone
CID 956953
3-(3-Chloro-4-methylanilino)-1-phenylpropan-1-one
CID 888550
3-[(4-Acetylphenyl)amino]-1-(4-bromophenyl)-2-propen-1-one
CID 2063725
1-(4-Bromophenyl)-2-[(2-methylphenyl)amino]ethanone
CID 878879
1-(4-Bromophenyl)-3-(4-ethylanilino)-1-propanone
CID 877415
2-(3-Chloro-4-methylanilino)-1-phenylethanone
CID 788410
2-(3-Chloro-4-methylanilino)-1-(4-methylphenyl)ethanone
CID 788411
1-(4-Bromophenyl)-2-[(4-chlorophenyl)amino]ethanone
CID 877305
1-(4-Bromophenyl)-3-[(4-methylphenyl)amino]propan-1-one
CID 877320

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one (CID 4120769) is 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one is Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one?
The InChIKey is ZHPWPCCTYCDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-11-2-7-14(10-15(11)18)19-9-8-16(20)12-3-5-13(17)6-4-12/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one?
1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one has a molecular weight of 352.66 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-chloro-4-methylanilino)propan-1-one is sourced from PubChem (CID 4120769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).