(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide

C14H12BrN3O — CID 115344427

IUPAC(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ncccc2Br)c1
InChIInChI=1S/C14H12BrN3O/c15-12-5-2-8-17-14(12)18-13(19)7-6-10-3-1-4-11(16)9-10/h1-9H,16H2,(H,17,18,19)/b7-6+
InChIKeyWBOPYKNCHUIDAA-VOTSOKGWSA-N
MW318.17 g/mol
LogP3.08
Rot. Bonds3

About (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide

(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide (PubChem CID 115344427) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
PubChem CID115344427
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide
SMILESNc1cccc(/C=C/C(=O)Nc2ncccc2Br)c1
InChIInChI=1S/C14H12BrN3O/c15-12-5-2-8-17-14(12)18-13(19)7-6-10-3-1-4-11(16)9-10/h1-9H,16H2,(H,17,18,19)/b7-6+
InChIKeyWBOPYKNCHUIDAA-VOTSOKGWSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
CID 107625190
(E)-3-(3-aminophenyl)-N-(2-bromo-4-fluorophenyl)prop-2-enamide
CID 115342735
(E)-3-(3-aminophenyl)-N-(4-bromo-3-chlorophenyl)prop-2-enamide
CID 107620216
4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 77071914
(E)-3-(3-aminophenyl)-N-(5-fluoro-2-pyridinyl)prop-2-enamide
CID 115344407
(E)-3-(3-aminophenyl)-N-(6-methyl-2-pyridinyl)prop-2-enamide
CID 115342702
(E)-3-(3-aminophenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 39371944
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
3-(3-aminophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 3049495
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
(E)-3-(3-aminophenyl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 39403849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide (CID 115344427) is (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide is Nc1cccc(/C=C/C(=O)Nc2ncccc2Br)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide?
The InChIKey is WBOPYKNCHUIDAA-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-12-5-2-8-17-14(12)18-13(19)7-6-10-3-1-4-11(16)9-10/h1-9H,16H2,(H,17,18,19)/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide has a molecular weight of 318.17 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(3-bromo-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 115344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).