1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine

C14H20N4O — CID 114419673

IUPAC1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
SMILESCc1cc(C)cc(OCCn2cc(C(C)N)nn2)c1
InChIInChI=1S/C14H20N4O/c1-10-6-11(2)8-13(7-10)19-5-4-18-9-14(12(3)15)16-17-18/h6-9,12H,4-5,15H2,1-3H3
InChIKeyYKNCNEDMIZPRGO-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.99
Rot. Bonds5

About 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine

1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine (PubChem CID 114419673) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
PubChem CID114419673
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine
SMILESCc1cc(C)cc(OCCn2cc(C(C)N)nn2)c1
InChIInChI=1S/C14H20N4O/c1-10-6-11(2)8-13(7-10)19-5-4-18-9-14(12(3)15)16-17-18/h6-9,12H,4-5,15H2,1-3H3
InChIKeyYKNCNEDMIZPRGO-UHFFFAOYSA-N
XLogP1.99
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine (CID 114419673) is 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine is Cc1cc(C)cc(OCCn2cc(C(C)N)nn2)c1.
What is the InChIKey of 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine?
The InChIKey is YKNCNEDMIZPRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10-6-11(2)8-13(7-10)19-5-4-18-9-14(12(3)15)16-17-18/h6-9,12H,4-5,15H2,1-3H3.
What are the key properties of 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine?
1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine has a molecular weight of 260.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3,5-dimethylphenoxy)ethyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).