(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one

C17H17BrN2O — CID 126063095

IUPAC(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
SMILESCN(C)c1ccc(N/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN2O/c1-20(2)16-8-6-15(7-9-16)19-11-10-17(21)13-4-3-5-14(18)12-13/h3-12,19H,1-2H3/b11-10+
InChIKeySSDMMAQMXLHAGH-ZHACJKMWSA-N
MW345.24 g/mol
LogP4.32
Rot. Bonds5

About (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one

(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one (PubChem CID 126063095) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
PubChem CID126063095
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one
SMILESCN(C)c1ccc(N/C=C/C(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H17BrN2O/c1-20(2)16-8-6-15(7-9-16)19-11-10-17(21)13-4-3-5-14(18)12-13/h3-12,19H,1-2H3/b11-10+
InChIKeySSDMMAQMXLHAGH-ZHACJKMWSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881
(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
CID 23591163
(Z)-3-[4-(dimethylamino)anilino]-1-thiophen-3-ylprop-2-en-1-one
CID 58582608
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
N'-[(Z)-3-(3-bromophenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 5369633
1-(3-methylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 4224087
3-bromo-N-(4-hydroxyphenyl)-N-methylbenzamide
CID 28739345
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
3-bromo-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 47314027
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one (CID 126063095) is (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one is CN(C)c1ccc(N/C=C/C(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one?
The InChIKey is SSDMMAQMXLHAGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-20(2)16-8-6-15(7-9-16)19-11-10-17(21)13-4-3-5-14(18)12-13/h3-12,19H,1-2H3/b11-10+.
What are the key properties of (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one has a molecular weight of 345.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-[4-(dimethylamino)anilino]prop-2-en-1-one is sourced from PubChem (CID 126063095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).