4-[(4-decoxyphenyl)methylamino]benzoic acid

C24H33NO3 — CID 13079654

IUPAC4-[(4-decoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-18-28-23-16-10-20(11-17-23)19-25-22-14-12-21(13-15-22)24(26)27/h10-17,25H,2-9,18-19H2,1H3,(H,26,27)
InChIKeyMWFLXYURAGYJTG-UHFFFAOYSA-N
MW383.53 g/mol
LogP6.52
Rot. Bonds14

About 4-[(4-decoxyphenyl)methylamino]benzoic acid

4-[(4-decoxyphenyl)methylamino]benzoic acid (PubChem CID 13079654) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 4-[(4-decoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-decoxyphenyl)methylamino]benzoic acid
PubChem CID13079654
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name4-[(4-decoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-18-28-23-16-10-20(11-17-23)19-25-22-14-12-21(13-15-22)24(26)27/h10-17,25H,2-9,18-19H2,1H3,(H,26,27)
InChIKeyMWFLXYURAGYJTG-UHFFFAOYSA-N
XLogP6.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 56.52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-decoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-decoxyphenyl)methylamino]benzoic acid (CID 13079654) is 4-[(4-decoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-decoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-decoxyphenyl)methylamino]benzoic acid is CCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-decoxyphenyl)methylamino]benzoic acid?
The InChIKey is MWFLXYURAGYJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-18-28-23-16-10-20(11-17-23)19-25-22-14-12-21(13-15-22)24(26)27/h10-17,25H,2-9,18-19H2,1H3,(H,26,27).
What are the key properties of 4-[(4-decoxyphenyl)methylamino]benzoic acid?
4-[(4-decoxyphenyl)methylamino]benzoic acid has a molecular weight of 383.53 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-decoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 13079654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).