4-(2,4-dimethoxy-N-methylanilino)butanoic acid

C13H19NO4 — CID 100521188

IUPAC4-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(N(C)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-14(8-4-5-13(15)16)11-7-6-10(17-2)9-12(11)18-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyOQMFLUGJWLSNED-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds7

About 4-(2,4-dimethoxy-N-methylanilino)butanoic acid

4-(2,4-dimethoxy-N-methylanilino)butanoic acid (PubChem CID 100521188) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxy-N-methylanilino)butanoic acid
PubChem CID100521188
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(2,4-dimethoxy-N-methylanilino)butanoic acid
SMILESCOc1ccc(N(C)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-14(8-4-5-13(15)16)11-7-6-10(17-2)9-12(11)18-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyOQMFLUGJWLSNED-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxy-N-propylanilino)butanoic acid
CID 100521291
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 115241105
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
N-ethyl-2,4-dimethoxy-N-methylaniline
CID 115259289
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
N-(chloromethyl)-2,4-dimethoxy-N-methylaniline
CID 115262832
2-(2-formyloxy-4-methoxy-N-methylanilino)acetic acid
CID 143616023

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The IUPAC name of 4-(2,4-dimethoxy-N-methylanilino)butanoic acid (CID 100521188) is 4-(2,4-dimethoxy-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(2,4-dimethoxy-N-methylanilino)butanoic acid is COc1ccc(N(C)CCCC(=O)O)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
The InChIKey is OQMFLUGJWLSNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(8-4-5-13(15)16)11-7-6-10(17-2)9-12(11)18-3/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 4-(2,4-dimethoxy-N-methylanilino)butanoic acid?
4-(2,4-dimethoxy-N-methylanilino)butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-N-methylanilino)butanoic acid is sourced from PubChem (CID 100521188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).