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

C15H21NO2 — CID 82317685

IUPAC3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-5-8-16(10-13(4)15(17)18)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18)
InChIKeyRBZJPAICSAXRPN-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.02
Rot. Bonds6

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

3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid (PubChem CID 82317685) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
PubChem CID82317685
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-5-8-16(10-13(4)15(17)18)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18)
InChIKeyRBZJPAICSAXRPN-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.02
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-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-(N-butanoyl-2,4-dimethylanilino)-2-methylpropanoic acid
CID 82320825
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-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
3-(2,5-dimethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317845
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
4-(N-(2-methoxy-2-oxoethyl)-2,4-dimethylanilino)-2-methylbutanoic acid
CID 138488251
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid (CID 82317685) is 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid is C=CCN(CC(C)C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The InChIKey is RBZJPAICSAXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-8-16(10-13(4)15(17)18)14-7-6-11(2)9-12(14)3/h5-7,9,13H,1,8,10H2,2-4H3,(H,17,18).
What are the key properties of 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).