methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate

C15H18N2O2S — CID 79487908

IUPACmethyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCc2cccs2)c(N)c1
InChIInChI=1S/C15H18N2O2S/c1-17(8-7-12-4-3-9-20-12)14-6-5-11(10-13(14)16)15(18)19-2/h3-6,9-10H,7-8,16H2,1-2H3
InChIKeyWLGLUPICJWOSQO-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate

methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate (PubChem CID 79487908) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
PubChem CID79487908
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCc2cccs2)c(N)c1
InChIInChI=1S/C15H18N2O2S/c1-17(8-7-12-4-3-9-20-12)14-6-5-11(10-13(14)16)15(18)19-2/h3-6,9-10H,7-8,16H2,1-2H3
InChIKeyWLGLUPICJWOSQO-UHFFFAOYSA-N
XLogP2.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
4-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzamide
CID 79475551
4-bromo-2-N-methyl-2-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79475851
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
3-amino-4-(dimethylamino)-N-ethyl-N-(thiophen-2-ylmethyl)benzamide
CID 61106292
4-N,2-dimethyl-4-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79475986
4-amino-3-bromo-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79494740
methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
CID 171442396

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate (CID 79487908) is methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate is COC(=O)c1ccc(N(C)CCc2cccs2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
The InChIKey is WLGLUPICJWOSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-17(8-7-12-4-3-9-20-12)14-6-5-11(10-13(14)16)15(18)19-2/h3-6,9-10H,7-8,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate?
methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate has a molecular weight of 290.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate is sourced from PubChem (CID 79487908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).