3-(N-ethyl-2,3-dimethylanilino)propanoic acid

C13H19NO2 — CID 82318760

IUPAC3-(N-ethyl-2,3-dimethylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H19NO2/c1-4-14(9-8-13(15)16)12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyLEUPAFSKGJWJBY-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.60
Rot. Bonds5

About 3-(N-ethyl-2,3-dimethylanilino)propanoic acid

3-(N-ethyl-2,3-dimethylanilino)propanoic acid (PubChem CID 82318760) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(N-ethyl-2,3-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-ethyl-2,3-dimethylanilino)propanoic acid
PubChem CID82318760
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(N-ethyl-2,3-dimethylanilino)propanoic acid
SMILESCCN(CCC(=O)O)c1cccc(C)c1C
InChIInChI=1S/C13H19NO2/c1-4-14(9-8-13(15)16)12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16)
InChIKeyLEUPAFSKGJWJBY-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(N-ethyl-2-nitroanilino)propanoic acid
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3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-[[2-(N-ethyl-2-methylanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60987713
3-(4-carbamoyl-N-ethyl-2-methylanilino)propanoic acid
CID 61009879
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
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2-amino-N-(2,3-dimethylphenyl)-N-ethylacetamide
CID 28794703

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2,3-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-ethyl-2,3-dimethylanilino)propanoic acid (CID 82318760) is 3-(N-ethyl-2,3-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-ethyl-2,3-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-ethyl-2,3-dimethylanilino)propanoic acid is CCN(CCC(=O)O)c1cccc(C)c1C.
What is the InChIKey of 3-(N-ethyl-2,3-dimethylanilino)propanoic acid?
The InChIKey is LEUPAFSKGJWJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-14(9-8-13(15)16)12-7-5-6-10(2)11(12)3/h5-7H,4,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-(N-ethyl-2,3-dimethylanilino)propanoic acid?
3-(N-ethyl-2,3-dimethylanilino)propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2,3-dimethylanilino)propanoic acid is sourced from PubChem (CID 82318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).