N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

C10H18N4O — CID 64546747

IUPACN-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1n[nH]c(CCNCC2CCOCC2)n1
InChIInChI=1S/C10H18N4O/c1(10-12-8-13-14-10)4-11-7-9-2-5-15-6-3-9/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyCOYZRSZVAKCJGF-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.36
Rot. Bonds5

About N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64546747) has the molecular formula C10H18N4O and a molecular weight of 210.28 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64546747
Molecular FormulaC10H18N4O
Molecular Weight210.28 g/mol
Exact Mass210.15
IUPAC NameN-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESc1n[nH]c(CCNCC2CCOCC2)n1
InChIInChI=1S/C10H18N4O/c1(10-12-8-13-14-10)4-11-7-9-2-5-15-6-3-9/h8-9,11H,1-7H2,(H,12,13,14)
InChIKeyCOYZRSZVAKCJGF-UHFFFAOYSA-N
XLogP0.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64546747) is N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is c1n[nH]c(CCNCC2CCOCC2)n1.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is COYZRSZVAKCJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O/c1(10-12-8-13-14-10)4-11-7-9-2-5-15-6-3-9/h8-9,11H,1-7H2,(H,12,13,14).
What are the key properties of N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 210.28 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64546747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).