3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid

C13H15Cl2NO2 — CID 82317639

IUPAC3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyXSCGPQPRYGSXEH-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.71
Rot. Bonds6

About 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid

3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid (PubChem CID 82317639) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
PubChem CID82317639
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18)
InChIKeyXSCGPQPRYGSXEH-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317679
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
2-(4-carbamoyl-3-chloro-N-prop-2-enylanilino)acetic acid
CID 79263379
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395
2-methyl-3-[(5-nitro-2-pyridinyl)-prop-2-enylamino]propanoic acid
CID 82309780

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid (CID 82317639) is 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid is C=CCN(CC(C)C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid?
The InChIKey is XSCGPQPRYGSXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-3-6-16(8-9(2)13(17)18)10-4-5-11(14)12(15)7-10/h3-5,7,9H,1,6,8H2,2H3,(H,17,18).
What are the key properties of 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid?
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid has a molecular weight of 288.17 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).