1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one

C18H18BrNO — CID 171157213

IUPAC1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
SMILESCCc1ccc(C)cc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO/c1-3-14-5-4-13(2)12-17(14)20-11-10-18(21)15-6-8-16(19)9-7-15/h4-12,20H,3H2,1-2H3
InChIKeyDYCJNANGCQQXKS-UHFFFAOYSA-N
MW344.25 g/mol
LogP5.13
Rot. Bonds5

About 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one

1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one (PubChem CID 171157213) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
PubChem CID171157213
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
SMILESCCc1ccc(C)cc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO/c1-3-14-5-4-13(2)12-17(14)20-11-10-18(21)15-6-8-16(19)9-7-15/h4-12,20H,3H2,1-2H3
InChIKeyDYCJNANGCQQXKS-UHFFFAOYSA-N
XLogP5.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045941
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-1-(4-bromophenyl)-3-(2-chloroanilino)prop-2-en-1-one
CID 51042951
3-(2-aminoanilino)-1-(4-bromophenyl)prop-2-en-1-one
CID 171157320
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one (CID 171157213) is 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one is CCc1ccc(C)cc1NC=CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one?
The InChIKey is DYCJNANGCQQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-3-14-5-4-13(2)12-17(14)20-11-10-18(21)15-6-8-16(19)9-7-15/h4-12,20H,3H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one has a molecular weight of 344.25 g/mol, XLogP of 5.13, 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-(2-ethyl-5-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 171157213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).