3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid

C12H16N2O2 — CID 112578001

IUPAC3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
SMILESCCN(c1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O2/c1-2-14(8-6-7-8)11-9(12(15)16)4-3-5-10(11)13/h3-5,8H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyIGNGRLAVAUANMC-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid

3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid (PubChem CID 112578001) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
PubChem CID112578001
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
SMILESCCN(c1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C12H16N2O2/c1-2-14(8-6-7-8)11-9(12(15)16)4-3-5-10(11)13/h3-5,8H,2,6-7,13H2,1H3,(H,15,16)
InChIKeyIGNGRLAVAUANMC-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 115934626
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
ethyl 3-amino-2-[cyclopentyl(2-hydroxyethyl)amino]benzoate
CID 115934585
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
3-amino-2-(N-ethyl-4-fluoroanilino)benzoic acid
CID 115934782
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid (CID 112578001) is 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid is CCN(c1c(N)cccc1C(=O)O)C1CC1.
What is the InChIKey of 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid?
The InChIKey is IGNGRLAVAUANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-14(8-6-7-8)11-9(12(15)16)4-3-5-10(11)13/h3-5,8H,2,6-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid?
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid is sourced from PubChem (CID 112578001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).