2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline

C18H20N4O — CID 94963010

IUPAC2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline
SMILESCc1ccc(-c2cnnn2CCOc2ccc(N)c(C)c2)cc1
InChIInChI=1S/C18H20N4O/c1-13-3-5-15(6-4-13)18-12-20-21-22(18)9-10-23-16-7-8-17(19)14(2)11-16/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyXZJYDVMEPXKEBB-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.22
Rot. Bonds5

About 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline

2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline (PubChem CID 94963010) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline.

Molecular Properties

Compound Name2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline
PubChem CID94963010
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline
SMILESCc1ccc(-c2cnnn2CCOc2ccc(N)c(C)c2)cc1
InChIInChI=1S/C18H20N4O/c1-13-3-5-15(6-4-13)18-12-20-21-22(18)9-10-23-16-7-8-17(19)14(2)11-16/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyXZJYDVMEPXKEBB-UHFFFAOYSA-N
XLogP3.22
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.22
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

2-methyl-4-[2-(5-thiophen-2-yltriazol-1-yl)ethoxy]aniline
CID 82222359
3-[2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]ethoxy]aniline
CID 94963342
2-methyl-4-[2-(6-methylimidazo[4,5-b]pyridin-3-yl)ethoxy]aniline
CID 82152127
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
4-(3-propyltriazol-4-yl)aniline
CID 82205210
4-(2-aminoethoxy)-2-methylaniline;dihydrochloride
CID 164607051
4-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222387
2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
2-methyl-4-[2-(6-methyl-2-propan-2-ylimidazo[4,5-b]pyridin-3-yl)ethoxy]aniline
CID 82152131
4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylaniline
CID 58962402
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
2-methyl-4-nonoxyaniline
CID 43128997

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline?
The IUPAC name of 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline (CID 94963010) is 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline.
What is the SMILES notation for 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline?
The canonical SMILES for 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline is Cc1ccc(-c2cnnn2CCOc2ccc(N)c(C)c2)cc1.
What is the InChIKey of 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline?
The InChIKey is XZJYDVMEPXKEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-3-5-15(6-4-13)18-12-20-21-22(18)9-10-23-16-7-8-17(19)14(2)11-16/h3-8,11-12H,9-10,19H2,1-2H3.
What are the key properties of 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline?
2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline has a molecular weight of 308.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[5-(4-methylphenyl)triazol-1-yl]ethoxy]aniline is sourced from PubChem (CID 94963010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).