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

C16H14BrNO — CID 799106

IUPAC1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
SMILESCc1ccccc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-12-4-2-3-5-15(12)18-11-10-16(19)13-6-8-14(17)9-7-13/h2-11,18H,1H3
InChIKeyGEKNLHOMFYYKLA-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.57
Rot. Bonds4

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

1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one (PubChem CID 799106) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
PubChem CID799106
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
SMILESCc1ccccc1NC=CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO/c1-12-4-2-3-5-15(12)18-11-10-16(19)13-6-8-14(17)9-7-13/h2-11,18H,1H3
InChIKeyGEKNLHOMFYYKLA-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.57
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
(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
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(E)-3-(2,3-dimethylanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19581250
(E)-1-(4-bromophenyl)-3-[(6-methylpyridin-1-ium-2-yl)amino]prop-2-en-1-one
CID 2277485
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one (CID 799106) is 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one is Cc1ccccc1NC=CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one?
The InChIKey is GEKNLHOMFYYKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-12-4-2-3-5-15(12)18-11-10-16(19)13-6-8-14(17)9-7-13/h2-11,18H,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one?
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one has a molecular weight of 316.20 g/mol, XLogP of 4.57, 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-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 799106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).