3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine

C17H23N3O2 — CID 70819617

IUPAC3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine
SMILESCc1cc(-c2ccc(OCC3COCCC3N)cc2)nn1C
InChIInChI=1S/C17H23N3O2/c1-12-9-17(19-20(12)2)13-3-5-15(6-4-13)22-11-14-10-21-8-7-16(14)18/h3-6,9,14,16H,7-8,10-11,18H2,1-2H3
InChIKeyDBAKZXAGJBIODL-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds4

About 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine

3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine (PubChem CID 70819617) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine
PubChem CID70819617
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine
SMILESCc1cc(-c2ccc(OCC3COCCC3N)cc2)nn1C
InChIInChI=1S/C17H23N3O2/c1-12-9-17(19-20(12)2)13-3-5-15(6-4-13)22-11-14-10-21-8-7-16(14)18/h3-6,9,14,16H,7-8,10-11,18H2,1-2H3
InChIKeyDBAKZXAGJBIODL-UHFFFAOYSA-N
XLogP2.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine?
The IUPAC name of 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine (CID 70819617) is 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine.
What is the SMILES notation for 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine?
The canonical SMILES for 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine is Cc1cc(-c2ccc(OCC3COCCC3N)cc2)nn1C.
What is the InChIKey of 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine?
The InChIKey is DBAKZXAGJBIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-9-17(19-20(12)2)13-3-5-15(6-4-13)22-11-14-10-21-8-7-16(14)18/h3-6,9,14,16H,7-8,10-11,18H2,1-2H3.
What are the key properties of 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine?
3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine has a molecular weight of 301.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,5-dimethylpyrazol-3-yl)phenoxy]methyl]oxan-4-amine is sourced from PubChem (CID 70819617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).