3-amino-2-ethylbenzoic acid

C9H11NO2 — CID 18185344

IUPAC3-amino-2-ethylbenzoic acid
SMILESCCc1c(N)cccc1C(=O)O
InChIInChI=1S/C9H11NO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyUMIIZOBDBBNULH-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.53
Rot. Bonds2

About 3-amino-2-ethylbenzoic acid

3-amino-2-ethylbenzoic acid (PubChem CID 18185344) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-amino-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-amino-2-ethylbenzoic acid
PubChem CID18185344
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-amino-2-ethylbenzoic acid
SMILESCCc1c(N)cccc1C(=O)O
InChIInChI=1S/C9H11NO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyUMIIZOBDBBNULH-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
3-amino-2-ethylbenzamide;dihydrochloride
CID 174785201
3-amino-2-ethylbenzamide;fluorobenzene
CID 174889008
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-(3-amino-2-ethylphenyl)acetic acid
CID 91873822
3-borono-2-ethylbenzoic acid
CID 69482595
2-ethyl-3-iodobenzoic acid
CID 22121847
2-ethyl-3-fluorobenzoic acid
CID 52911005
3-amino-2-prop-2-enylbenzoic acid
CID 66692931
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988
2-aminobenzoic acid;propanoic acid
CID 67067565
3-ethenyl-2-ethylbenzoic acid
CID 70289721

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethylbenzoic acid?
The IUPAC name of 3-amino-2-ethylbenzoic acid (CID 18185344) is 3-amino-2-ethylbenzoic acid.
What is the SMILES notation for 3-amino-2-ethylbenzoic acid?
The canonical SMILES for 3-amino-2-ethylbenzoic acid is CCc1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-ethylbenzoic acid?
The InChIKey is UMIIZOBDBBNULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h3-5H,2,10H2,1H3,(H,11,12).
What are the key properties of 3-amino-2-ethylbenzoic acid?
3-amino-2-ethylbenzoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethylbenzoic acid is sourced from PubChem (CID 18185344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).