[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol

C17H23N3O3 — CID 56775591

IUPAC[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol
SMILESCN(C)c1ccc(CNC2(Cc3cc(CO)on3)COC2)cc1
InChIInChI=1S/C17H23N3O3/c1-20(2)15-5-3-13(4-6-15)9-18-17(11-22-12-17)8-14-7-16(10-21)23-19-14/h3-7,18,21H,8-12H2,1-2H3
InChIKeyVVIIHCGFBVYOGZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.33
Rot. Bonds7

About [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol

[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol (PubChem CID 56775591) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol
PubChem CID56775591
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol
SMILESCN(C)c1ccc(CNC2(Cc3cc(CO)on3)COC2)cc1
InChIInChI=1S/C17H23N3O3/c1-20(2)15-5-3-13(4-6-15)9-18-17(11-22-12-17)8-14-7-16(10-21)23-19-14/h3-7,18,21H,8-12H2,1-2H3
InChIKeyVVIIHCGFBVYOGZ-UHFFFAOYSA-N
XLogP1.33
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol (CID 56775591) is [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol is CN(C)c1ccc(CNC2(Cc3cc(CO)on3)COC2)cc1.
What is the InChIKey of [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol?
The InChIKey is VVIIHCGFBVYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-20(2)15-5-3-13(4-6-15)9-18-17(11-22-12-17)8-14-7-16(10-21)23-19-14/h3-7,18,21H,8-12H2,1-2H3.
What are the key properties of [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol?
[3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol has a molecular weight of 317.39 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[4-(dimethylamino)phenyl]methylamino]oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 56775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).