(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide

C12H13ClN2O — CID 82044274

IUPAC(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H13ClN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+
InChIKeyXMQNHBQPFYAHPI-GQCTYLIASA-N
MW236.70 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide

(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 82044274) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide
PubChem CID82044274
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H13ClN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+
InChIKeyXMQNHBQPFYAHPI-GQCTYLIASA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-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

3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-3-(3-amino-4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 39244291
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
(E)-3-(3-amino-4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 39387862
[2-oxo-2-(prop-2-enylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571579
(E)-3-(3,4-dichlorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417822
(E)-3-(3-amino-4-fluorophenyl)-N-propylprop-2-enamide
CID 39245266
(E)-N-(3-amino-4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 28867683
(E)-N-(3-amino-4-chlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 28867808
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide (CID 82044274) is (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C=C/c1ccc(Cl)c(N)c1.
What is the InChIKey of (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is XMQNHBQPFYAHPI-GQCTYLIASA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7,14H2,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide?
(E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 236.70 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-chlorophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 82044274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).