2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid

C15H23NO3 — CID 115250189

IUPAC2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
SMILESCCc1cc(NCC(C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11-8-12(6-7-14(11)19-4)16-9-13(10(2)3)15(17)18/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18)
InChIKeyIJIPINNLRSYNNG-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.03
Rot. Bonds7

About 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid

2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid (PubChem CID 115250189) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
PubChem CID115250189
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
SMILESCCc1cc(NCC(C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11-8-12(6-7-14(11)19-4)16-9-13(10(2)3)15(17)18/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18)
InChIKeyIJIPINNLRSYNNG-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994
3-(3-ethyl-4-methoxyanilino)propanoic acid
CID 98783832
3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
CID 115119386
2-[(5-fluoro-2-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250173
4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
2-[(2-methoxy-4,5-dimethylanilino)methyl]-3-methylbutanoic acid
CID 115250182
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
3-(3-ethyl-4-methoxyanilino)-3-methylbutan-1-ol
CID 115133823

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid (CID 115250189) is 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid is CCc1cc(NCC(C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid?
The InChIKey is IJIPINNLRSYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-11-8-12(6-7-14(11)19-4)16-9-13(10(2)3)15(17)18/h6-8,10,13,16H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid?
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).