N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C11H22N4O — CID 80683214

IUPACN-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCCOCCNCCc1ncn(C)n1
InChIInChI=1S/C11H22N4O/c1-3-4-8-16-9-7-12-6-5-11-13-10-15(2)14-11/h10,12H,3-9H2,1-2H3
InChIKeyZHSHHTNZUUUTQU-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.76
Rot. Bonds9

About N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80683214) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80683214
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC NameN-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCCOCCNCCc1ncn(C)n1
InChIInChI=1S/C11H22N4O/c1-3-4-8-16-9-7-12-6-5-11-13-10-15(2)14-11/h10,12H,3-9H2,1-2H3
InChIKeyZHSHHTNZUUUTQU-UHFFFAOYSA-N
XLogP0.76
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.76
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 N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 80683214) is N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is CCCCOCCNCCc1ncn(C)n1.
What is the InChIKey of N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is ZHSHHTNZUUUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-3-4-8-16-9-7-12-6-5-11-13-10-15(2)14-11/h10,12H,3-9H2,1-2H3.
What are the key properties of N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 226.32 g/mol, XLogP of 0.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80683214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).