4-(4-methoxybutylamino)benzoic acid

C12H17NO3 — CID 62232205

IUPAC4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-16-9-3-2-8-13-11-6-4-10(5-7-11)12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyYYXCJJUCQCXBLG-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.22
Rot. Bonds7

About 4-(4-methoxybutylamino)benzoic acid

4-(4-methoxybutylamino)benzoic acid (PubChem CID 62232205) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(4-methoxybutylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methoxybutylamino)benzoic acid
PubChem CID62232205
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(4-methoxybutylamino)benzoic acid
SMILESCOCCCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-16-9-3-2-8-13-11-6-4-10(5-7-11)12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyYYXCJJUCQCXBLG-UHFFFAOYSA-N
XLogP2.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
N-(4-methoxybutyl)aniline
CID 13042774
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
4-[3-(methylamino)propylamino]benzoic acid
CID 62232372
4-(6-methoxyhexylamino)phenol
CID 162494970
4-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 62175950
N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981031
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
4-(12-methyltridecylamino)benzoic acid
CID 21057297
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutylamino)benzoic acid?
The IUPAC name of 4-(4-methoxybutylamino)benzoic acid (CID 62232205) is 4-(4-methoxybutylamino)benzoic acid.
What is the SMILES notation for 4-(4-methoxybutylamino)benzoic acid?
The canonical SMILES for 4-(4-methoxybutylamino)benzoic acid is COCCCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxybutylamino)benzoic acid?
The InChIKey is YYXCJJUCQCXBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-9-3-2-8-13-11-6-4-10(5-7-11)12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 4-(4-methoxybutylamino)benzoic acid?
4-(4-methoxybutylamino)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutylamino)benzoic acid is sourced from PubChem (CID 62232205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).