(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C16H15BrN2O — CID 86647091

IUPAC(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(Br)nc2)cc1
InChIInChI=1S/C16H15BrN2O/c1-19(2)14-7-3-12(4-8-14)5-9-15(20)13-6-10-16(17)18-11-13/h3-11H,1-2H3/b9-5+
InChIKeyJMZCYEJIIQRJKO-WEVVVXLNSA-N
MW331.21 g/mol
LogP3.81
Rot. Bonds4

About (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 86647091) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID86647091
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(Br)nc2)cc1
InChIInChI=1S/C16H15BrN2O/c1-19(2)14-7-3-12(4-8-14)5-9-15(20)13-6-10-16(17)18-11-13/h3-11H,1-2H3/b9-5+
InChIKeyJMZCYEJIIQRJKO-WEVVVXLNSA-N
XLogP3.81
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
(E)-3-(4-bromophenyl)-1-[4-(N-methylanilino)phenyl]prop-2-en-1-one
CID 7125888
3-[4-(dimethylamino)phenyl]-1-[4-(2-hydroxyethoxy)phenyl]prop-2-en-1-one
CID 54566704
(E)-1-[4-(2-aminoethoxy)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102366350
(E)-1-(6-bromo-3-pyridinyl)-3-cyclopropylprop-2-en-1-one
CID 118355754
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
6-[2-[4-(dimethylamino)phenyl]ethenyl]pyridine-3-carboxamide
CID 175885457
2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8684769
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 86647091) is (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)nc2)cc1.
What is the InChIKey of (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is JMZCYEJIIQRJKO-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-19(2)14-7-3-12(4-8-14)5-9-15(20)13-6-10-16(17)18-11-13/h3-11H,1-2H3/b9-5+.
What are the key properties of (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 86647091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).