1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone

C17H18BrNO — CID 82966813

IUPAC1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C17H18BrNO/c1-4-19(15-8-5-12(2)6-9-15)17-11-14(18)7-10-16(17)13(3)20/h5-11H,4H2,1-3H3
InChIKeyCULBQSDKMKMLEV-UHFFFAOYSA-N
MW332.24 g/mol
LogP5.12
Rot. Bonds4

About 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone

1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone (PubChem CID 82966813) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone
PubChem CID82966813
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone
SMILESCCN(c1ccc(C)cc1)c1cc(Br)ccc1C(C)=O
InChIInChI=1S/C17H18BrNO/c1-4-19(15-8-5-12(2)6-9-15)17-11-14(18)7-10-16(17)13(3)20/h5-11H,4H2,1-3H3
InChIKeyCULBQSDKMKMLEV-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.24
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(N-ethyl-4-methylanilino)benzenecarbothioamide
CID 114903107
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanone
CID 82967655
4-bromo-2-(N-ethyl-4-methylanilino)benzaldehyde
CID 63536652
5-bromo-N-ethyl-2-(methylaminomethyl)-N-(4-methylphenyl)aniline
CID 63551959
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
[4-bromo-2-(N-ethylanilino)phenyl]methanol
CID 43365038
1-[5-(N-ethyl-4-methylanilino)furan-2-yl]ethanone
CID 104651696
1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
CID 82966959
1-[4-bromo-2-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967209
1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
CID 82967435
2-(N-ethyl-4-fluoroanilino)-4-methylbenzenecarbothioamide
CID 62303295

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone (CID 82966813) is 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone is CCN(c1ccc(C)cc1)c1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone?
The InChIKey is CULBQSDKMKMLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-4-19(15-8-5-12(2)6-9-15)17-11-14(18)7-10-16(17)13(3)20/h5-11H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone?
1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone has a molecular weight of 332.24 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(N-ethyl-4-methylanilino)phenyl]ethanone is sourced from PubChem (CID 82966813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).