ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate

C13H20N2O2S — CID 112663470

IUPACethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CCSC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(16)10-5-6-11(14)12(9-10)15(2)7-8-18-3/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyGOYOVEFNGJIBGF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.24
Rot. Bonds6

About ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate

ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate (PubChem CID 112663470) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
PubChem CID112663470
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CCSC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-17-13(16)10-5-6-11(14)12(9-10)15(2)7-8-18-3/h5-6,9H,4,7-8,14H2,1-3H3
InChIKeyGOYOVEFNGJIBGF-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.24
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(2-methylsulfanylethyl)amino]benzoate
CID 112663478
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzamide
CID 112656815
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 82795723
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 82777016
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate (CID 112663470) is ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate is CCOC(=O)c1ccc(N)c(N(C)CCSC)c1.
What is the InChIKey of ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
The InChIKey is GOYOVEFNGJIBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-17-13(16)10-5-6-11(14)12(9-10)15(2)7-8-18-3/h5-6,9H,4,7-8,14H2,1-3H3.
What are the key properties of ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate?
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate has a molecular weight of 268.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate is sourced from PubChem (CID 112663470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).