[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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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-methyloxolan-3-amine
CID 115768832
[3-[[3-(oxan-4-ylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]methanol
CID 75367137
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-N-(quinolin-3-ylmethyl)oxetan-3-amine
CID 56775535
N-[4-[[[3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]oxetan-3-yl]amino]methyl]phenyl]acetamide
CID 56775812
3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]-N-(pyridin-3-ylmethyl)oxetan-3-amine
CID 56775664
N-[(4-fluorophenyl)methyl]-3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
CID 56775702
N-[(2-chlorophenyl)methyl]-3-[[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
CID 56775674
3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]-N-(pyridin-3-ylmethyl)oxetan-3-amine
CID 56775786
N-[[4-(dimethylamino)phenyl]methyl]-4-methyloxan-4-amine
CID 113321797
[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
CID 56775840
N,N-dimethyl-4-[[(1-methylcyclopropyl)amino]methyl]aniline
CID 115635128
N-(2,2-dimethylpropyl)-3-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
CID 56775662

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).