3-amino-4-(ethylamino)benzoic acid

C9H12N2O2 — CID 854428

IUPAC3-amino-4-(ethylamino)benzoic acid
SMILESCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13)
InChIKeyMHEGZWSPTDRZIS-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.40
Rot. Bonds3

About 3-amino-4-(ethylamino)benzoic acid

3-amino-4-(ethylamino)benzoic acid (PubChem CID 854428) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-amino-4-(ethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(ethylamino)benzoic acid
PubChem CID854428
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-amino-4-(ethylamino)benzoic acid
SMILESCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13)
InChIKeyMHEGZWSPTDRZIS-UHFFFAOYSA-N
XLogP1.40
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.40
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-amino-4-(ethylamino)benzoic acid?
The IUPAC name of 3-amino-4-(ethylamino)benzoic acid (CID 854428) is 3-amino-4-(ethylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(ethylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(ethylamino)benzoic acid is CCNc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(ethylamino)benzoic acid?
The InChIKey is MHEGZWSPTDRZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-11-8-4-3-6(9(12)13)5-7(8)10/h3-5,11H,2,10H2,1H3,(H,12,13).
What are the key properties of 3-amino-4-(ethylamino)benzoic acid?
3-amino-4-(ethylamino)benzoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(ethylamino)benzoic acid is sourced from PubChem (CID 854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).