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

C14H20N4O — CID 106675190

IUPACN-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C14H20N4O/c1-14(2,19-3)7-8-15-12-5-4-6-13(9-12)18-10-16-17-11-18/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyFDAWUAQOLDOCIL-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.49
Rot. Bonds6

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

N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 106675190) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID106675190
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCOC(C)(C)CCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C14H20N4O/c1-14(2,19-3)7-8-15-12-5-4-6-13(9-12)18-10-16-17-11-18/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyFDAWUAQOLDOCIL-UHFFFAOYSA-N
XLogP2.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline (CID 106675190) is N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline is COC(C)(C)CCNc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is FDAWUAQOLDOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-14(2,19-3)7-8-15-12-5-4-6-13(9-12)18-10-16-17-11-18/h4-6,9-11,15H,7-8H2,1-3H3.
What are the key properties of N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline?
N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 260.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 106675190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).