2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid

C13H19NO3 — CID 62514314

IUPAC2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(N(CCO)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)14(6-7-15)12-5-4-10(3)8-11(12)13(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyKDVPAVQFXLGXIO-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds5

About 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid

2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid (PubChem CID 62514314) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
PubChem CID62514314
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
SMILESCc1ccc(N(CCO)C(C)C)c(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(2)14(6-7-15)12-5-4-10(3)8-11(12)13(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyKDVPAVQFXLGXIO-UHFFFAOYSA-N
XLogP1.90
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[2-hydroxyethyl(methyl)amino]-5-methylbenzoic acid
CID 62514138
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
5-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzoic acid
CID 62514826
2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
CID 54593533
5-methyl-2-[methyl(pentyl)amino]benzoic acid
CID 62514125
2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
(2R)-2-(N-ethyl-2,4-dimethylanilino)propanoic acid
CID 125045140
2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
CID 62516741
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid (CID 62514314) is 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid is Cc1ccc(N(CCO)C(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid?
The InChIKey is KDVPAVQFXLGXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)14(6-7-15)12-5-4-10(3)8-11(12)13(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid?
2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 62514314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).