3-(3-ethyl-4-methoxyanilino)propanoic acid

C12H17NO3 — CID 98783832

IUPAC3-(3-ethyl-4-methoxyanilino)propanoic acid
SMILESCCc1cc(NCCC(=O)O)ccc1OC
InChIInChI=1S/C12H17NO3/c1-3-9-8-10(4-5-11(9)16-2)13-7-6-12(14)15/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyAHHSCHUKSSOADK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.14
Rot. Bonds6

About 3-(3-ethyl-4-methoxyanilino)propanoic acid

3-(3-ethyl-4-methoxyanilino)propanoic acid (PubChem CID 98783832) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxyanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxyanilino)propanoic acid
PubChem CID98783832
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(3-ethyl-4-methoxyanilino)propanoic acid
SMILESCCc1cc(NCCC(=O)O)ccc1OC
InChIInChI=1S/C12H17NO3/c1-3-9-8-10(4-5-11(9)16-2)13-7-6-12(14)15/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyAHHSCHUKSSOADK-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.14
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

4-(3-ethyl-4-methoxyanilino)butanoic acid
CID 115218434
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
3-(5-acetamido-2-methoxyanilino)propanoic acid
CID 54299266
methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994
3-N-(3-ethyl-4-methoxyphenyl)propane-1,2,3-triamine
CID 115119386
4-(4-methoxy-3-propan-2-ylanilino)butanoic acid
CID 115218421
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860
1-cyano-N-(3-ethyl-4-methoxyphenyl)formamide
CID 115171848
4-amino-N-(3-ethyl-4-methoxyphenyl)butanamide
CID 98784022
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxyanilino)propanoic acid?
The IUPAC name of 3-(3-ethyl-4-methoxyanilino)propanoic acid (CID 98783832) is 3-(3-ethyl-4-methoxyanilino)propanoic acid.
What is the SMILES notation for 3-(3-ethyl-4-methoxyanilino)propanoic acid?
The canonical SMILES for 3-(3-ethyl-4-methoxyanilino)propanoic acid is CCc1cc(NCCC(=O)O)ccc1OC.
What is the InChIKey of 3-(3-ethyl-4-methoxyanilino)propanoic acid?
The InChIKey is AHHSCHUKSSOADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-9-8-10(4-5-11(9)16-2)13-7-6-12(14)15/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethyl-4-methoxyanilino)propanoic acid?
3-(3-ethyl-4-methoxyanilino)propanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxyanilino)propanoic acid is sourced from PubChem (CID 98783832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).