2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid

C12H16N2O3 — CID 104500447

IUPAC2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
SMILESNc1cc(N(CCO)C2CC2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c13-11-7-9(3-4-10(11)12(16)17)14(5-6-15)8-1-2-8/h3-4,7-8,15H,1-2,5-6,13H2,(H,16,17)
InChIKeyLWMGYSXXNOZNAZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.93
Rot. Bonds5

About 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid

2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid (PubChem CID 104500447) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
PubChem CID104500447
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
SMILESNc1cc(N(CCO)C2CC2)ccc1C(=O)O
InChIInChI=1S/C12H16N2O3/c13-11-7-9(3-4-10(11)12(16)17)14(5-6-15)8-1-2-8/h3-4,7-8,15H,1-2,5-6,13H2,(H,16,17)
InChIKeyLWMGYSXXNOZNAZ-UHFFFAOYSA-N
XLogP0.93
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
CID 104500779
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-amino-5-[butyl(cyclopropyl)amino]benzoic acid
CID 61443820
2-amino-5-[cyclopropyl(cyclopropylmethyl)amino]benzoic acid
CID 64520831
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
CID 113419827
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
2-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 62230361
2-(4-amino-N-cyclopropyl-3-ethoxyanilino)ethanol
CID 63675494

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid (CID 104500447) is 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid is Nc1cc(N(CCO)C2CC2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid?
The InChIKey is LWMGYSXXNOZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c13-11-7-9(3-4-10(11)12(16)17)14(5-6-15)8-1-2-8/h3-4,7-8,15H,1-2,5-6,13H2,(H,16,17).
What are the key properties of 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid?
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid is sourced from PubChem (CID 104500447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).