N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C15H22N4O — CID 106675384

IUPACN-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C15H22N4O/c1-11-17-14(19-18-11)12-6-5-7-13(10-12)16-9-8-15(2,3)20-4/h5-7,10,16H,8-9H2,1-4H3,(H,17,18,19)
InChIKeyAGUIKTGJYVIAGT-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.01
Rot. Bonds6

About N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 106675384) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID106675384
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C15H22N4O/c1-11-17-14(19-18-11)12-6-5-7-13(10-12)16-9-8-15(2,3)20-4/h5-7,10,16H,8-9H2,1-4H3,(H,17,18,19)
InChIKeyAGUIKTGJYVIAGT-UHFFFAOYSA-N
XLogP3.01
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 106675384) is N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is COC(C)(C)CCNc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is AGUIKTGJYVIAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11-17-14(19-18-11)12-6-5-7-13(10-12)16-9-8-15(2,3)20-4/h5-7,10,16H,8-9H2,1-4H3,(H,17,18,19).
What are the key properties of N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 274.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 106675384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).