methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate

C13H20N2O2S — CID 112663527

IUPACmethyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)C(C)CSC
InChIInChI=1S/C13H20N2O2S/c1-9(8-18-4)15(2)12-10(13(16)17-3)6-5-7-11(12)14/h5-7,9H,8,14H2,1-4H3
InChIKeyLVSUQRZYIJPBLL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate

methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate (PubChem CID 112663527) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
PubChem CID112663527
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1N(C)C(C)CSC
InChIInChI=1S/C13H20N2O2S/c1-9(8-18-4)15(2)12-10(13(16)17-3)6-5-7-11(12)14/h5-7,9H,8,14H2,1-4H3
InChIKeyLVSUQRZYIJPBLL-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917760
3-amino-2-[butan-2-yl(methyl)amino]benzoic acid
CID 112578036
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
CID 112578588
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate (CID 112663527) is methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate is COC(=O)c1cccc(N)c1N(C)C(C)CSC.
What is the InChIKey of methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate?
The InChIKey is LVSUQRZYIJPBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(8-18-4)15(2)12-10(13(16)17-3)6-5-7-11(12)14/h5-7,9H,8,14H2,1-4H3.
What are the key properties of methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate?
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate has a molecular weight of 268.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate is sourced from PubChem (CID 112663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).