(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide

C13H15ClN2O — CID 130413317

IUPAC(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide
SMILESC/C(Cl)=C\C=C(/C)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H15ClN2O/c1-9(6-7-10(2)14)13(17)16-12-5-3-4-11(15)8-12/h3-8H,15H2,1-2H3,(H,16,17)/b9-6+,10-7+
InChIKeyBGAFCXWMWXWNAU-KZZDLZNXSA-N
MW250.73 g/mol
LogP3.30
Rot. Bonds3

About (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide

(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide (PubChem CID 130413317) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide
PubChem CID130413317
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide
SMILESC/C(Cl)=C\C=C(/C)C(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H15ClN2O/c1-9(6-7-10(2)14)13(17)16-12-5-3-4-11(15)8-12/h3-8H,15H2,1-2H3,(H,16,17)/b9-6+,10-7+
InChIKeyBGAFCXWMWXWNAU-KZZDLZNXSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-(3-aminophenyl)phenyl]acetamide
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2-(3-aminoanilino)-2-oxoacetic acid;tris(hydroxymethyl)-methylazanium
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N'-acetyl-N'-(3-aminophenyl)-N-[3-(dimethylamino)phenyl]oxamide
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tetrakis(3-acetamidobenzenediazonium);acetic acid;tetrakis(N-(3-aminophenyl)acetamide);tetrachloride
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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide (CID 130413317) is (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide is C/C(Cl)=C\C=C(/C)C(=O)Nc1cccc(N)c1.
What is the InChIKey of (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide?
The InChIKey is BGAFCXWMWXWNAU-KZZDLZNXSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9(6-7-10(2)14)13(17)16-12-5-3-4-11(15)8-12/h3-8H,15H2,1-2H3,(H,16,17)/b9-6+,10-7+.
What are the key properties of (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide?
(2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide has a molecular weight of 250.73 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(3-aminophenyl)-5-chloro-2-methylhexa-2,4-dienamide is sourced from PubChem (CID 130413317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).