4-[3-(2-methoxyphenyl)propylamino]benzoic acid

C17H19NO3 — CID 13079681

IUPAC4-[3-(2-methoxyphenyl)propylamino]benzoic acid
SMILESCOc1ccccc1CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-21-16-7-3-2-5-13(16)6-4-12-18-15-10-8-14(9-11-15)17(19)20/h2-3,5,7-11,18H,4,6,12H2,1H3,(H,19,20)
InChIKeyJCXWRKQNBURTFZ-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.44
Rot. Bonds7

About 4-[3-(2-methoxyphenyl)propylamino]benzoic acid

4-[3-(2-methoxyphenyl)propylamino]benzoic acid (PubChem CID 13079681) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)propylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)propylamino]benzoic acid
PubChem CID13079681
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[3-(2-methoxyphenyl)propylamino]benzoic acid
SMILESCOc1ccccc1CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-21-16-7-3-2-5-13(16)6-4-12-18-15-10-8-14(9-11-15)17(19)20/h2-3,5,7-11,18H,4,6,12H2,1H3,(H,19,20)
InChIKeyJCXWRKQNBURTFZ-UHFFFAOYSA-N
XLogP3.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.44
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-[3-(2-methoxyphenyl)propylamino]benzoic acid?
The IUPAC name of 4-[3-(2-methoxyphenyl)propylamino]benzoic acid (CID 13079681) is 4-[3-(2-methoxyphenyl)propylamino]benzoic acid.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)propylamino]benzoic acid?
The canonical SMILES for 4-[3-(2-methoxyphenyl)propylamino]benzoic acid is COc1ccccc1CCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-methoxyphenyl)propylamino]benzoic acid?
The InChIKey is JCXWRKQNBURTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-16-7-3-2-5-13(16)6-4-12-18-15-10-8-14(9-11-15)17(19)20/h2-3,5,7-11,18H,4,6,12H2,1H3,(H,19,20).
What are the key properties of 4-[3-(2-methoxyphenyl)propylamino]benzoic acid?
4-[3-(2-methoxyphenyl)propylamino]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)propylamino]benzoic acid is sourced from PubChem (CID 13079681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).