ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate

C19H18N2O2 — CID 155531213

IUPACethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cccc3c(N)cccc23)c1
InChIInChI=1S/C19H18N2O2/c1-2-23-19(22)13-6-3-7-14(12-13)21-18-11-5-8-15-16(18)9-4-10-17(15)20/h3-12,21H,2,20H2,1H3
InChIKeyAGCAWUZIKNKDRE-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.34
Rot. Bonds4

About ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate

ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate (PubChem CID 155531213) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate
PubChem CID155531213
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Nameethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2cccc3c(N)cccc23)c1
InChIInChI=1S/C19H18N2O2/c1-2-23-19(22)13-6-3-7-14(12-13)21-18-11-5-8-15-16(18)9-4-10-17(15)20/h3-12,21H,2,20H2,1H3
InChIKeyAGCAWUZIKNKDRE-UHFFFAOYSA-N
XLogP4.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate (CID 155531213) is ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2cccc3c(N)cccc23)c1.
What is the InChIKey of ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate?
The InChIKey is AGCAWUZIKNKDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-23-19(22)13-6-3-7-14(12-13)21-18-11-5-8-15-16(18)9-4-10-17(15)20/h3-12,21H,2,20H2,1H3.
What are the key properties of ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate?
ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate has a molecular weight of 306.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate is sourced from PubChem (CID 155531213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).