5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid

C14H16N2O2S — CID 63773831

IUPAC5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
SMILESCN(CCc1cccs1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-16(7-6-11-3-2-8-19-11)13-5-4-10(15)9-12(13)14(17)18/h2-5,8-9H,6-7,15H2,1H3,(H,17,18)
InChIKeyIXWPRHQNHVNSQH-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.71
Rot. Bonds5

About 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid

5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid (PubChem CID 63773831) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
PubChem CID63773831
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
SMILESCN(CCc1cccs1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C14H16N2O2S/c1-16(7-6-11-3-2-8-19-11)13-5-4-10(15)9-12(13)14(17)18/h2-5,8-9H,6-7,15H2,1H3,(H,17,18)
InChIKeyIXWPRHQNHVNSQH-UHFFFAOYSA-N
XLogP2.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzamide
CID 79475551
4-methyl-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 79487821
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
CID 112640965
2-fluoro-4-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 113319885
methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
5-amino-2-methoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79475810
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid (CID 63773831) is 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid is CN(CCc1cccs1)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid?
The InChIKey is IXWPRHQNHVNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-16(7-6-11-3-2-8-19-11)13-5-4-10(15)9-12(13)14(17)18/h2-5,8-9H,6-7,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid?
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid has a molecular weight of 276.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid is sourced from PubChem (CID 63773831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).