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

C27H39NO3 — CID 13079676

IUPAC4-[(4-tridecoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30/h13-20,28H,2-12,21-22H2,1H3,(H,29,30)
InChIKeyRZMYOCWBBSXLBP-UHFFFAOYSA-N
MW425.61 g/mol
LogP7.69
Rot. Bonds17

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

4-[(4-tridecoxyphenyl)methylamino]benzoic acid (PubChem CID 13079676) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 4-[(4-tridecoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-tridecoxyphenyl)methylamino]benzoic acid
PubChem CID13079676
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name4-[(4-tridecoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30/h13-20,28H,2-12,21-22H2,1H3,(H,29,30)
InChIKeyRZMYOCWBBSXLBP-UHFFFAOYSA-N
XLogP7.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 57.69
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-tridecoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-tridecoxyphenyl)methylamino]benzoic acid (CID 13079676) is 4-[(4-tridecoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-tridecoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-tridecoxyphenyl)methylamino]benzoic acid is CCCCCCCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-tridecoxyphenyl)methylamino]benzoic acid?
The InChIKey is RZMYOCWBBSXLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-21-31-26-19-13-23(14-20-26)22-28-25-17-15-24(16-18-25)27(29)30/h13-20,28H,2-12,21-22H2,1H3,(H,29,30).
What are the key properties of 4-[(4-tridecoxyphenyl)methylamino]benzoic acid?
4-[(4-tridecoxyphenyl)methylamino]benzoic acid has a molecular weight of 425.61 g/mol, XLogP of 7.69, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tridecoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 13079676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).