(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

C18H18BrNO — CID 51045941

IUPAC(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO/c1-12-4-7-17(16(19)10-12)20-9-8-18(21)15-6-5-13(2)14(3)11-15/h4-11,20H,1-3H3/b9-8+
InChIKeyOMDIJEIDAMGUKM-CMDGGOBGSA-N
MW344.25 g/mol
LogP5.18
Rot. Bonds4

About (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 51045941) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID51045941
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c(Br)c1
InChIInChI=1S/C18H18BrNO/c1-12-4-7-17(16(19)10-12)20-9-8-18(21)15-6-5-13(2)14(3)11-15/h4-11,20H,1-3H3/b9-8+
InChIKeyOMDIJEIDAMGUKM-CMDGGOBGSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.18
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

(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
(E)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 51045927
3-(4-bromo-3-chloroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 1369200
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 51045941) is (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(N/C=C/C(=O)c2ccc(C)c(C)c2)c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is OMDIJEIDAMGUKM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-12-4-7-17(16(19)10-12)20-9-8-18(21)15-6-5-13(2)14(3)11-15/h4-11,20H,1-3H3/b9-8+.
What are the key properties of (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 344.25 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 51045941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).