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

C14H22N2O2S — CID 63963972

IUPACethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(C)CSC)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-4-18-14(17)11-5-6-13(12(15)7-11)16-8-10(2)9-19-3/h5-7,10,16H,4,8-9,15H2,1-3H3
InChIKeyHIFXXWRJXBPQOW-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.86
Rot. Bonds7

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

ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate (PubChem CID 63963972) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
PubChem CID63963972
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Nameethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(C)CSC)c(N)c1
InChIInChI=1S/C14H22N2O2S/c1-4-18-14(17)11-5-6-13(12(15)7-11)16-8-10(2)9-19-3/h5-7,10,16H,4,8-9,15H2,1-3H3
InChIKeyHIFXXWRJXBPQOW-UHFFFAOYSA-N
XLogP2.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-amino-4-(butan-2-ylamino)benzoate
CID 56828466
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 3-amino-4-(tert-butylamino)benzoate
CID 11310913
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 63983735
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
4-amino-N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]benzamide
CID 63981201
ethyl 3-amino-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzoate
CID 61466557
ethyl 3-amino-4-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240798
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate (CID 63963972) is ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate is CCOC(=O)c1ccc(NCC(C)CSC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate?
The InChIKey is HIFXXWRJXBPQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-18-14(17)11-5-6-13(12(15)7-11)16-8-10(2)9-19-3/h5-7,10,16H,4,8-9,15H2,1-3H3.
What are the key properties of ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate?
ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate has a molecular weight of 282.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)amino]benzoate is sourced from PubChem (CID 63963972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).