3-[(5-aminonaphthalen-1-yl)amino]benzoic acid

C17H14N2O2 — CID 155512987

IUPAC3-[(5-aminonaphthalen-1-yl)amino]benzoic acid
SMILESNc1cccc2c(Nc3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C17H14N2O2/c18-15-8-2-7-14-13(15)6-3-9-16(14)19-12-5-1-4-11(10-12)17(20)21/h1-10,19H,18H2,(H,20,21)
InChIKeyPQHOODFZEFNVML-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.86
Rot. Bonds3

About 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid

3-[(5-aminonaphthalen-1-yl)amino]benzoic acid (PubChem CID 155512987) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-aminonaphthalen-1-yl)amino]benzoic acid
PubChem CID155512987
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[(5-aminonaphthalen-1-yl)amino]benzoic acid
SMILESNc1cccc2c(Nc3cccc(C(=O)O)c3)cccc12
InChIInChI=1S/C17H14N2O2/c18-15-8-2-7-14-13(15)6-3-9-16(14)19-12-5-1-4-11(10-12)17(20)21/h1-10,19H,18H2,(H,20,21)
InChIKeyPQHOODFZEFNVML-UHFFFAOYSA-N
XLogP3.86
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid (CID 155512987) is 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid is Nc1cccc2c(Nc3cccc(C(=O)O)c3)cccc12.
What is the InChIKey of 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid?
The InChIKey is PQHOODFZEFNVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-15-8-2-7-14-13(15)6-3-9-16(14)19-12-5-1-4-11(10-12)17(20)21/h1-10,19H,18H2,(H,20,21).
What are the key properties of 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid?
3-[(5-aminonaphthalen-1-yl)amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminonaphthalen-1-yl)amino]benzoic acid is sourced from PubChem (CID 155512987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).