3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine

C13H17N3OS — CID 113392589

IUPAC3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
SMILESCCOc1cccc(NCc2nc(C)cs2)c1N
InChIInChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-7-12-16-9(2)8-18-12/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyGJGVVEIUEKRPGV-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.04
Rot. Bonds5

About 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine

3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine (PubChem CID 113392589) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
PubChem CID113392589
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
SMILESCCOc1cccc(NCc2nc(C)cs2)c1N
InChIInChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-7-12-16-9(2)8-18-12/h4-6,8,15H,3,7,14H2,1-2H3
InChIKeyGJGVVEIUEKRPGV-UHFFFAOYSA-N
XLogP3.04
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine 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

3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 114127048
5-chloro-2-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688093
4-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992505
3-ethoxy-1-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,2-diamine
CID 114698392
3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 113392707
4-ethoxy-6-hydrazinyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3,5-triazin-2-amine
CID 80897139
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 115968319
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60706641
3-ethoxy-1-N-[(1-propylcyclopropyl)methyl]benzene-1,2-diamine
CID 114099220
3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
CID 113478575
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004
N,2-dimethyl-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 115688065

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine (CID 113392589) is 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine is CCOc1cccc(NCc2nc(C)cs2)c1N.
What is the InChIKey of 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is GJGVVEIUEKRPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-7-12-16-9(2)8-18-12/h4-6,8,15H,3,7,14H2,1-2H3.
What are the key properties of 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 263.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113392589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).