3-(methylamino)-5-(propan-2-ylamino)benzoic acid

C11H16N2O2 — CID 129261786

IUPAC3-(methylamino)-5-(propan-2-ylamino)benzoic acid
SMILESCNc1cc(NC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H16N2O2/c1-7(2)13-10-5-8(11(14)15)4-9(6-10)12-3/h4-7,12-13H,1-3H3,(H,14,15)
InChIKeyCVSLKBYVOQZLMT-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.25
Rot. Bonds4

About 3-(methylamino)-5-(propan-2-ylamino)benzoic acid

3-(methylamino)-5-(propan-2-ylamino)benzoic acid (PubChem CID 129261786) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(methylamino)-5-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(methylamino)-5-(propan-2-ylamino)benzoic acid
PubChem CID129261786
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(methylamino)-5-(propan-2-ylamino)benzoic acid
SMILESCNc1cc(NC(C)C)cc(C(=O)O)c1
InChIInChI=1S/C11H16N2O2/c1-7(2)13-10-5-8(11(14)15)4-9(6-10)12-3/h4-7,12-13H,1-3H3,(H,14,15)
InChIKeyCVSLKBYVOQZLMT-UHFFFAOYSA-N
XLogP2.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(methylamino)-5-(propan-2-ylamino)benzoic 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-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
1-[3,5-bis(propan-2-ylamino)phenyl]-2-methylpropan-1-one;methane;2-methyl-1-[3-(2-methylpropanoyl)-5-(propan-2-ylamino)phenyl]propan-1-one;1-N,3-N,5-N-tri(propan-2-yl)benzene-1,3,5-triamine
CID 161220157
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
2,6-difluoro-4-(propan-2-ylamino)benzoic acid
CID 127018732
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
3-(1-carboxyethylamino)-5-fluorobenzoic acid
CID 82539663
1-[3-(ethylamino)-5-(propan-2-ylamino)phenyl]-2-methylpropan-1-one
CID 146976861
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3,5-bis(chloroamino)benzoic acid
CID 150801706
1-[3,5-bis(methylamino)phenyl]propan-1-one
CID 59059856
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-5-(propan-2-ylamino)benzoic acid?
The IUPAC name of 3-(methylamino)-5-(propan-2-ylamino)benzoic acid (CID 129261786) is 3-(methylamino)-5-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(methylamino)-5-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 3-(methylamino)-5-(propan-2-ylamino)benzoic acid is CNc1cc(NC(C)C)cc(C(=O)O)c1.
What is the InChIKey of 3-(methylamino)-5-(propan-2-ylamino)benzoic acid?
The InChIKey is CVSLKBYVOQZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(2)13-10-5-8(11(14)15)4-9(6-10)12-3/h4-7,12-13H,1-3H3,(H,14,15).
What are the key properties of 3-(methylamino)-5-(propan-2-ylamino)benzoic acid?
3-(methylamino)-5-(propan-2-ylamino)benzoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-5-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 129261786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).