4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine

C13H17N3O2S — CID 83001770

IUPAC4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(N)c(NCCc2nccs2)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-17-11-7-9(14)10(8-12(11)18-2)15-4-3-13-16-5-6-19-13/h5-8,15H,3-4,14H2,1-2H3
InChIKeyXVHJKQRKMZFSFC-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.40
Rot. Bonds6

About 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine

4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 83001770) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID83001770
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(N)c(NCCc2nccs2)cc1OC
InChIInChI=1S/C13H17N3O2S/c1-17-11-7-9(14)10(8-12(11)18-2)15-4-3-13-16-5-6-19-13/h5-8,15H,3-4,14H2,1-2H3
InChIKeyXVHJKQRKMZFSFC-UHFFFAOYSA-N
XLogP2.40
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-[2-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 82796444
1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 55218592
4,5-dimethoxy-2-N-[2-(2-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 103004508
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
4-methoxy-5-N-[2-(1,3-thiazol-2-yl)ethyl]-1,2-thiazole-3,5-diamine
CID 103380162
4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750805
5-methyl-2-N-[2-(1,3-thiazol-2-yl)ethyl]pyridine-2,3-diamine
CID 66278017
2-propoxy-4-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,4-diamine
CID 55232166
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
4-ethoxy-5-fluoro-2-N-(1,3-thiazol-2-ylmethyl)benzene-1,2-diamine
CID 55216858
2,4-dimethyl-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 82116058
4-methoxy-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62197617

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine (CID 83001770) is 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine is COc1cc(N)c(NCCc2nccs2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is XVHJKQRKMZFSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-17-11-7-9(14)10(8-12(11)18-2)15-4-3-13-16-5-6-19-13/h5-8,15H,3-4,14H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine?
4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 279.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 83001770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).