3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid

C15H18N2O2S — CID 115935277

IUPAC3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
SMILESCC(Cc1cccs1)N(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(9-11-5-4-8-20-11)17(2)14-12(15(18)19)6-3-7-13(14)16/h3-8,10H,9,16H2,1-2H3,(H,18,19)
InChIKeyYXHMUAVDTLMCLE-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.10
Rot. Bonds5

About 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid

3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid (PubChem CID 115935277) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
PubChem CID115935277
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid
SMILESCC(Cc1cccs1)N(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C15H18N2O2S/c1-10(9-11-5-4-8-20-11)17(2)14-12(15(18)19)6-3-7-13(14)16/h3-8,10H,9,16H2,1-2H3,(H,18,19)
InChIKeyYXHMUAVDTLMCLE-UHFFFAOYSA-N
XLogP3.10
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 112578604
4-amino-3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzamide
CID 79476281
3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]pyrazine-2-carboxylic acid
CID 79487177
2-iodo-N,3-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 103722067
4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]benzoic acid
CID 79488943
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
4-amino-3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 82898608
3-amino-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenesulfonamide
CID 79472414
3-amino-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)propanamide
CID 79494414
3-[methyl(1-thiophen-2-ylpropan-2-yl)amino]butanehydrazide
CID 79494279
4-amino-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 79470906

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid?
The IUPAC name of 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid (CID 115935277) is 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid?
The canonical SMILES for 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid is CC(Cc1cccs1)N(C)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid?
The InChIKey is YXHMUAVDTLMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(9-11-5-4-8-20-11)17(2)14-12(15(18)19)6-3-7-13(14)16/h3-8,10H,9,16H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid?
3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzoic acid is sourced from PubChem (CID 115935277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).