3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline

C13H18N4O — CID 82222471

IUPAC3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline
SMILESCC(C)c1cnnn1CCOc1cccc(N)c1
InChIInChI=1S/C13H18N4O/c1-10(2)13-9-15-16-17(13)6-7-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7,14H2,1-2H3
InChIKeyIRKPJVNTNALKQM-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.06
Rot. Bonds5

About 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline

3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline (PubChem CID 82222471) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline
PubChem CID82222471
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline
SMILESCC(C)c1cnnn1CCOc1cccc(N)c1
InChIInChI=1S/C13H18N4O/c1-10(2)13-9-15-16-17(13)6-7-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7,14H2,1-2H3
InChIKeyIRKPJVNTNALKQM-UHFFFAOYSA-N
XLogP2.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222384
4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
CID 82222473
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963342
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2-propan-2-ylbenzimidazol-1-yl)ethoxy]aniline
CID 82097902
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774777
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[2-(1-phenylethylamino)ethoxy]aniline
CID 112509070
3-[2-[5-(furan-2-yl)tetrazol-1-yl]ethoxy]aniline
CID 84759825
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline (CID 82222471) is 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline is CC(C)c1cnnn1CCOc1cccc(N)c1.
What is the InChIKey of 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline?
The InChIKey is IRKPJVNTNALKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(2)13-9-15-16-17(13)6-7-18-12-5-3-4-11(14)8-12/h3-5,8-10H,6-7,14H2,1-2H3.
What are the key properties of 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline?
3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline has a molecular weight of 246.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-propan-2-yltriazol-1-yl)ethoxy]aniline is sourced from PubChem (CID 82222471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).