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

C16H22N4O — CID 103992948

IUPAC2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESc1ccc(-n2ncc(CNCCC3CCCCO3)n2)cc1
InChIInChI=1S/C16H22N4O/c1-2-6-15(7-3-1)20-18-13-14(19-20)12-17-10-9-16-8-4-5-11-21-16/h1-3,6-7,13,16-17H,4-5,8-12H2
InChIKeyBPVQNMSDXLOVJT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.32
Rot. Bonds6

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

2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 103992948) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID103992948
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine
SMILESc1ccc(-n2ncc(CNCCC3CCCCO3)n2)cc1
InChIInChI=1S/C16H22N4O/c1-2-6-15(7-3-1)20-18-13-14(19-20)12-17-10-9-16-8-4-5-11-21-16/h1-3,6-7,13,16-17H,4-5,8-12H2
InChIKeyBPVQNMSDXLOVJT-UHFFFAOYSA-N
XLogP2.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.32
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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Related Compounds

3-cyclopropyl-N-[(2-phenyltriazol-4-yl)methyl]propan-1-amine
CID 115639415
1-(oxan-3-yl)-N-[(2-phenyltriazol-4-yl)methyl]methanamine
CID 61019320
N-[(1-cyclopropylcyclopropyl)methyl]-1-(2-phenyltriazol-4-yl)methanamine
CID 103838747
N-cyclopentyloxy-1-(2-phenyltriazol-4-yl)methanamine
CID 83228649
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
4-(oxolan-2-yl)-1-(2-phenyltriazol-4-yl)butan-1-one
CID 105106983
N-methyl-N'-[(2-phenyltriazol-4-yl)methyl]propane-1,3-diamine
CID 113410140
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(oxan-2-yl)ethanamine
CID 107094848
N-[(4-ethylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362830
1-(oxan-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 60976579
2-[2-[(2-phenyltriazol-4-yl)methylamino]ethoxy]ethanol
CID 28774706

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine (CID 103992948) is 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is c1ccc(-n2ncc(CNCCC3CCCCO3)n2)cc1.
What is the InChIKey of 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is BPVQNMSDXLOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-6-15(7-3-1)20-18-13-14(19-20)12-17-10-9-16-8-4-5-11-21-16/h1-3,6-7,13,16-17H,4-5,8-12H2.
What are the key properties of 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine?
2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yl)-N-[(2-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).