methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate

C13H18N2O2S — CID 114117474

IUPACmethyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCC2(SC)CC2)c1N
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)9-4-3-5-10(11(9)14)15-8-13(18-2)6-7-13/h3-5,15H,6-8,14H2,1-2H3
InChIKeyNLQDAFHEKVZXBH-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.36
Rot. Bonds5

About methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate

methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate (PubChem CID 114117474) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
PubChem CID114117474
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCC2(SC)CC2)c1N
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)9-4-3-5-10(11(9)14)15-8-13(18-2)6-7-13/h3-5,15H,6-8,14H2,1-2H3
InChIKeyNLQDAFHEKVZXBH-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
CID 115546150
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate (CID 114117474) is methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate is COC(=O)c1cccc(NCC2(SC)CC2)c1N.
What is the InChIKey of methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate?
The InChIKey is NLQDAFHEKVZXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12(16)9-4-3-5-10(11(9)14)15-8-13(18-2)6-7-13/h3-5,15H,6-8,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate?
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate has a molecular weight of 266.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate is sourced from PubChem (CID 114117474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).