1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one

C17H16BrNO — CID 2917145

IUPAC1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
SMILESCc1ccc(C)c(NC=CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO/c1-12-3-4-13(2)16(11-12)19-10-9-17(20)14-5-7-15(18)8-6-14/h3-11,19H,1-2H3
InChIKeyFDKWYMDCNSPACL-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.87
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one

1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one (PubChem CID 2917145) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
PubChem CID2917145
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
SMILESCc1ccc(C)c(NC=CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO/c1-12-3-4-13(2)16(11-12)19-10-9-17(20)14-5-7-15(18)8-6-14/h3-11,19H,1-2H3
InChIKeyFDKWYMDCNSPACL-UHFFFAOYSA-N
XLogP4.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.87
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-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045941
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(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
3-(5-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 799053
(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-(2,5-dimethylanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one (CID 2917145) is 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one is Cc1ccc(C)c(NC=CC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one?
The InChIKey is FDKWYMDCNSPACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-12-3-4-13(2)16(11-12)19-10-9-17(20)14-5-7-15(18)8-6-14/h3-11,19H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one has a molecular weight of 330.23 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one is sourced from PubChem (CID 2917145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).