2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine

C9H18N4O — CID 79463763

IUPAC2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine
SMILESCC(C)Cn1cnnc1COCCN
InChIInChI=1S/C9H18N4O/c1-8(2)5-13-7-11-12-9(13)6-14-4-3-10/h7-8H,3-6,10H2,1-2H3
InChIKeyLYBJTGKAECUQMS-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.41
Rot. Bonds6

About 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine

2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine (PubChem CID 79463763) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine
PubChem CID79463763
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine
SMILESCC(C)Cn1cnnc1COCCN
InChIInChI=1S/C9H18N4O/c1-8(2)5-13-7-11-12-9(13)6-14-4-3-10/h7-8H,3-6,10H2,1-2H3
InChIKeyLYBJTGKAECUQMS-UHFFFAOYSA-N
XLogP0.41
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine?
The IUPAC name of 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine (CID 79463763) is 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine.
What is the SMILES notation for 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine?
The canonical SMILES for 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine is CC(C)Cn1cnnc1COCCN.
What is the InChIKey of 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine?
The InChIKey is LYBJTGKAECUQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(2)5-13-7-11-12-9(13)6-14-4-3-10/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine?
2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine has a molecular weight of 198.27 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]ethanamine is sourced from PubChem (CID 79463763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).