4-[5-methoxy-2-(methylamino)phenyl]butanoic acid

C12H17NO3 — CID 54536121

IUPAC4-[5-methoxy-2-(methylamino)phenyl]butanoic acid
SMILESCNc1ccc(OC)cc1CCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-13-11-7-6-10(16-2)8-9(11)4-3-5-12(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyYZWYAQWWGOPNOK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.14
Rot. Bonds6

About 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid

4-[5-methoxy-2-(methylamino)phenyl]butanoic acid (PubChem CID 54536121) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[5-methoxy-2-(methylamino)phenyl]butanoic acid
PubChem CID54536121
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[5-methoxy-2-(methylamino)phenyl]butanoic acid
SMILESCNc1ccc(OC)cc1CCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-13-11-7-6-10(16-2)8-9(11)4-3-5-12(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyYZWYAQWWGOPNOK-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

3-[5-methyl-2-(methylamino)phenyl]propanoic acid
CID 20546910
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
4-[2,5-dimethoxy-3-(methoxymethyl)phenyl]butanoic acid
CID 117424486
methyl 4-(2-bromo-5-methoxyphenyl)butanoate
CID 134844592
2-[2-(2-aminoethyl)-4-methoxyphenyl]acetic acid
CID 168876495
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
2-[[diethyl(hydroxy)silyl]methyl]-4-methoxy-N-methylaniline
CID 135064984
4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834503
4-(2,5-dimethoxyphenyl)butanehydrazide
CID 116843562
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid?
The IUPAC name of 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid (CID 54536121) is 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid.
What is the SMILES notation for 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid?
The canonical SMILES for 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid is CNc1ccc(OC)cc1CCCC(=O)O.
What is the InChIKey of 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid?
The InChIKey is YZWYAQWWGOPNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-11-7-6-10(16-2)8-9(11)4-3-5-12(14)15/h6-8,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid?
4-[5-methoxy-2-(methylamino)phenyl]butanoic 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 4-[5-methoxy-2-(methylamino)phenyl]butanoic acid is sourced from PubChem (CID 54536121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).