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

C13H18N2O2 — CID 112578032

IUPAC3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
SMILESCCCN(c1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C13H18N2O2/c1-2-8-15(9-6-7-9)12-10(13(16)17)4-3-5-11(12)14/h3-5,9H,2,6-8,14H2,1H3,(H,16,17)
InChIKeyQQWRXGQUQZZGMC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.35
Rot. Bonds5

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

3-amino-2-[cyclopropyl(propyl)amino]benzoic acid (PubChem CID 112578032) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
PubChem CID112578032
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
SMILESCCCN(c1c(N)cccc1C(=O)O)C1CC1
InChIInChI=1S/C13H18N2O2/c1-2-8-15(9-6-7-9)12-10(13(16)17)4-3-5-11(12)14/h3-5,9H,2,6-8,14H2,1H3,(H,16,17)
InChIKeyQQWRXGQUQZZGMC-UHFFFAOYSA-N
XLogP2.35
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.35
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(ethyl)amino]benzoic acid
CID 112578001
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 115934626
2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
ethyl 3-amino-2-[cyclopentyl(2-hydroxyethyl)amino]benzoate
CID 115934585
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-N-butyl-3-chloro-2-N-cyclopropylbenzene-1,2-diamine
CID 61440812
2-amino-5-[butyl(cyclopropyl)amino]benzoic acid
CID 61443820
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-[methyl-(4-methylcyclohexyl)amino]benzamide
CID 112578354
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid (CID 112578032) is 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid is CCCN(c1c(N)cccc1C(=O)O)C1CC1.
What is the InChIKey of 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid?
The InChIKey is QQWRXGQUQZZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-8-15(9-6-7-9)12-10(13(16)17)4-3-5-11(12)14/h3-5,9H,2,6-8,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid?
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[cyclopropyl(propyl)amino]benzoic acid is sourced from PubChem (CID 112578032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).