3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid

C12H18N2O3 — CID 54994936

IUPAC3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCO)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O3/c1-8(2)14(5-6-15)11-4-3-9(12(16)17)7-10(11)13/h3-4,7-8,15H,5-6,13H2,1-2H3,(H,16,17)
InChIKeyHTTFVUGCKMSTLI-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.17
Rot. Bonds5

About 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid

3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid (PubChem CID 54994936) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
PubChem CID54994936
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
SMILESCC(C)N(CCO)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H18N2O3/c1-8(2)14(5-6-15)11-4-3-9(12(16)17)7-10(11)13/h3-4,7-8,15H,5-6,13H2,1-2H3,(H,16,17)
InChIKeyHTTFVUGCKMSTLI-UHFFFAOYSA-N
XLogP1.17
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.17
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

3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
CID 143307514
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222
3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
CID 83040848
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
CID 62514314
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid (CID 54994936) is 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid is CC(C)N(CCO)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid?
The InChIKey is HTTFVUGCKMSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)14(5-6-15)11-4-3-9(12(16)17)7-10(11)13/h3-4,7-8,15H,5-6,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid?
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid is sourced from PubChem (CID 54994936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).