3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid

C19H23NO2 — CID 82317491

IUPAC3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
SMILESCCc1ccc(N(CCC(=O)O)Cc2ccccc2C)cc1
InChIInChI=1S/C19H23NO2/c1-3-16-8-10-18(11-9-16)20(13-12-19(21)22)14-17-7-5-4-6-15(17)2/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyYMKUGPADPGKEDK-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.04
Rot. Bonds7

About 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid

3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid (PubChem CID 82317491) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
PubChem CID82317491
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
SMILESCCc1ccc(N(CCC(=O)O)Cc2ccccc2C)cc1
InChIInChI=1S/C19H23NO2/c1-3-16-8-10-18(11-9-16)20(13-12-19(21)22)14-17-7-5-4-6-15(17)2/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyYMKUGPADPGKEDK-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
CID 82317295
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-[N-[3-(dimethylamino)propyl]-4-ethylanilino]propanoic acid
CID 82319981
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
CID 43831223
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
3-[(2-methylphenyl)methyl-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 95507529
3-[3-hydroxypropyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 82327795
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid (CID 82317491) is 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid is CCc1ccc(N(CCC(=O)O)Cc2ccccc2C)cc1.
What is the InChIKey of 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
The InChIKey is YMKUGPADPGKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-16-8-10-18(11-9-16)20(13-12-19(21)22)14-17-7-5-4-6-15(17)2/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid?
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 82317491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).