2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline

C15H16N4OS — CID 82222359

IUPAC2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline
SMILESCc1cc(OCCn2nncc2-c2cccs2)ccc1N
InChIInChI=1S/C15H16N4OS/c1-11-9-12(4-5-13(11)16)20-7-6-19-14(10-17-18-19)15-3-2-8-21-15/h2-5,8-10H,6-7,16H2,1H3
InChIKeyKHTPNNNAZDJJHZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.98
Rot. Bonds5

About 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline

2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline (PubChem CID 82222359) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline
PubChem CID82222359
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline
SMILESCc1cc(OCCn2nncc2-c2cccs2)ccc1N
InChIInChI=1S/C15H16N4OS/c1-11-9-12(4-5-13(11)16)20-7-6-19-14(10-17-18-19)15-3-2-8-21-15/h2-5,8-10H,6-7,16H2,1H3
InChIKeyKHTPNNNAZDJJHZ-UHFFFAOYSA-N
XLogP2.98
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963010
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963342
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
4-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222387
2-methyl-4-[2-(6-methylimidazo[4,5-b]pyridin-3-yl)ethoxy]aniline
CID 82152127
ethane;2-methyl-4-thiophen-2-ylaniline
CID 143928116
2-methyl-4-[2-(2-methylphenoxy)ethoxy]aniline
CID 39359285
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline
CID 58962402
4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-methylaniline
CID 69452895

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline?
The IUPAC name of 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline (CID 82222359) is 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline.
What is the SMILES notation for 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline?
The canonical SMILES for 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline is Cc1cc(OCCn2nncc2-c2cccs2)ccc1N.
What is the InChIKey of 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline?
The InChIKey is KHTPNNNAZDJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11-9-12(4-5-13(11)16)20-7-6-19-14(10-17-18-19)15-3-2-8-21-15/h2-5,8-10H,6-7,16H2,1H3.
What are the key properties of 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline?
2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline has a molecular weight of 300.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline is sourced from PubChem (CID 82222359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).