propyl 2-amino-6-(1-methylsulfanylethyl)benzoate

C13H19NO2S — CID 63897839

IUPACpropyl 2-amino-6-(1-methylsulfanylethyl)benzoate
SMILESCCCOC(=O)c1c(N)cccc1C(C)SC
InChIInChI=1S/C13H19NO2S/c1-4-8-16-13(15)12-10(9(2)17-3)6-5-7-11(12)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyAGXBKERXEKCANL-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.26
Rot. Bonds5

About propyl 2-amino-6-(1-methylsulfanylethyl)benzoate

propyl 2-amino-6-(1-methylsulfanylethyl)benzoate (PubChem CID 63897839) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is propyl 2-amino-6-(1-methylsulfanylethyl)benzoate.

Molecular Properties

Compound Namepropyl 2-amino-6-(1-methylsulfanylethyl)benzoate
PubChem CID63897839
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namepropyl 2-amino-6-(1-methylsulfanylethyl)benzoate
SMILESCCCOC(=O)c1c(N)cccc1C(C)SC
InChIInChI=1S/C13H19NO2S/c1-4-8-16-13(15)12-10(9(2)17-3)6-5-7-11(12)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyAGXBKERXEKCANL-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-amino-6-fluorobenzoate
CID 43443196
methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
CID 23120368
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
propyl 2-amino-3-methyl-6-methylsulfanylbenzoate
CID 103996560
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221
2-propan-2-ylsulfonylethyl 2-amino-6-ethoxybenzoate
CID 106728861
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
CID 19817771
ethyl 2-amino-6-(1-morpholin-4-ylethyl)benzoate
CID 63327568
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
4-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-6-(1-methylsulfanylethyl)benzoate?
The IUPAC name of propyl 2-amino-6-(1-methylsulfanylethyl)benzoate (CID 63897839) is propyl 2-amino-6-(1-methylsulfanylethyl)benzoate.
What is the SMILES notation for propyl 2-amino-6-(1-methylsulfanylethyl)benzoate?
The canonical SMILES for propyl 2-amino-6-(1-methylsulfanylethyl)benzoate is CCCOC(=O)c1c(N)cccc1C(C)SC.
What is the InChIKey of propyl 2-amino-6-(1-methylsulfanylethyl)benzoate?
The InChIKey is AGXBKERXEKCANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-8-16-13(15)12-10(9(2)17-3)6-5-7-11(12)14/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of propyl 2-amino-6-(1-methylsulfanylethyl)benzoate?
propyl 2-amino-6-(1-methylsulfanylethyl)benzoate has a molecular weight of 253.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-6-(1-methylsulfanylethyl)benzoate is sourced from PubChem (CID 63897839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).