1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

C16H22N4O — CID 103769065

IUPAC1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)C1CCOCC1
InChIInChI=1S/C16H22N4O/c1-13(14-7-9-21-10-8-14)17-11-15-12-18-20(19-15)16-5-3-2-4-6-16/h2-6,12-14,17H,7-11H2,1H3
InChIKeyYMQVGVGVVDAFDZ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.17
Rot. Bonds5

About 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine

1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 103769065) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID103769065
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cnn(-c2ccccc2)n1)C1CCOCC1
InChIInChI=1S/C16H22N4O/c1-13(14-7-9-21-10-8-14)17-11-15-12-18-20(19-15)16-5-3-2-4-6-16/h2-6,12-14,17H,7-11H2,1H3
InChIKeyYMQVGVGVVDAFDZ-UHFFFAOYSA-N
XLogP2.17
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (CID 103769065) is 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is CC(NCc1cnn(-c2ccccc2)n1)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is YMQVGVGVVDAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13(14-7-9-21-10-8-14)17-11-15-12-18-20(19-15)16-5-3-2-4-6-16/h2-6,12-14,17H,7-11H2,1H3.
What are the key properties of 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103769065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).