3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine

C13H17N3OS — CID 114127048

IUPAC3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
SMILESCCOc1cccc(NCc2ncc(C)s2)c1N
InChIInChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-8-12-16-7-9(2)18-12/h4-7,15H,3,8,14H2,1-2H3
InChIKeyVPPQLIXHJOKXEQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.04
Rot. Bonds5

About 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine

3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine (PubChem CID 114127048) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
PubChem CID114127048
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
SMILESCCOc1cccc(NCc2ncc(C)s2)c1N
InChIInChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-8-12-16-7-9(2)18-12/h4-7,15H,3,8,14H2,1-2H3
InChIKeyVPPQLIXHJOKXEQ-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'}

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Related Compounds

N-(3-((2-Chloro-5-thiazolyl)methoxy)phenyl)acetamide
CID 2764068
N-{2-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl}acetamide
CID 1490230
N-(4-(2-(2-amino-4-isobutoxyphenoxy)thiazol-5-yl)but-3-yn-2-yl)acetamide
CID 44431790
N-{3-[2-(2-acetylamino-4-isobutoxy-phenoxy)-thiazol-5-yl]-1-methyl-prop-2-ynyl}-acetamide
CID 44431791
3-(2-piperidin-1-ylethoxy)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 75385378
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(2-pyrrolidin-1-ylethoxy)aniline
CID 75430435
1-[2-(2,2-Difluoroethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 71849483
N'-(3-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)oxamide
CID 72138784
2-ethoxy-N-methyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 86804525
3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 99781820
1,1,1-trifluoro-3-[N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethoxy)anilino]propan-2-ol
CID 23388997
5-Fluoro-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzene-1,2-diamine
CID 53886774

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine (CID 114127048) is 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine is CCOc1cccc(NCc2ncc(C)s2)c1N.
What is the InChIKey of 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is VPPQLIXHJOKXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-17-11-6-4-5-10(13(11)14)15-8-12-16-7-9(2)18-12/h4-7,15H,3,8,14H2,1-2H3.
What are the key properties of 3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine?
3-ethoxy-1-N-[(5-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-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114127048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).