3-(1-aminoethyl)-2-ethylbenzoic acid

C11H15NO2 — CID 55295988

IUPAC3-(1-aminoethyl)-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1C(C)N
InChIInChI=1S/C11H15NO2/c1-3-8-9(7(2)12)5-4-6-10(8)11(13)14/h4-7H,3,12H2,1-2H3,(H,13,14)
InChIKeyXFYOJXKLRFIVFM-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.97
Rot. Bonds3

About 3-(1-aminoethyl)-2-ethylbenzoic acid

3-(1-aminoethyl)-2-ethylbenzoic acid (PubChem CID 55295988) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-(1-aminoethyl)-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-2-ethylbenzoic acid
PubChem CID55295988
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name3-(1-aminoethyl)-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1C(C)N
InChIInChI=1S/C11H15NO2/c1-3-8-9(7(2)12)5-4-6-10(8)11(13)14/h4-7H,3,12H2,1-2H3,(H,13,14)
InChIKeyXFYOJXKLRFIVFM-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
1-(2,3-diethylphenyl)ethanamine
CID 130066606
3-amino-2-ethylbenzoic acid
CID 18185344
1-(3-chloro-2-ethylphenyl)ethanamine
CID 55282623
3-borono-2-ethylbenzoic acid
CID 69482595
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-ethyl-3-iodobenzoic acid
CID 22121847
2-ethyl-3-(2-hydroxypropan-2-yl)benzoic acid
CID 57076589
2-ethyl-3-(3-hydroxypropyl)benzoic acid
CID 54146728
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-ethyl-3-(ethylcarbamoyl)benzoic acid
CID 169449850

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-2-ethylbenzoic acid?
The IUPAC name of 3-(1-aminoethyl)-2-ethylbenzoic acid (CID 55295988) is 3-(1-aminoethyl)-2-ethylbenzoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-2-ethylbenzoic acid?
The canonical SMILES for 3-(1-aminoethyl)-2-ethylbenzoic acid is CCc1c(C(=O)O)cccc1C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-2-ethylbenzoic acid?
The InChIKey is XFYOJXKLRFIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-8-9(7(2)12)5-4-6-10(8)11(13)14/h4-7H,3,12H2,1-2H3,(H,13,14).
What are the key properties of 3-(1-aminoethyl)-2-ethylbenzoic acid?
3-(1-aminoethyl)-2-ethylbenzoic acid has a molecular weight of 193.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-2-ethylbenzoic acid is sourced from PubChem (CID 55295988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).