5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one

C12H16N2O3 — CID 116859488

IUPAC5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2oc(=O)n(C)c2c1)C(C)O
InChIInChI=1S/C12H16N2O3/c1-7(15)11(13-2)8-4-5-10-9(6-8)14(3)12(16)17-10/h4-7,11,13,15H,1-3H3
InChIKeySSYAOSVVWMKTHV-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds3

About 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one

5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116859488) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116859488
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCNC(c1ccc2oc(=O)n(C)c2c1)C(C)O
InChIInChI=1S/C12H16N2O3/c1-7(15)11(13-2)8-4-5-10-9(6-8)14(3)12(16)17-10/h4-7,11,13,15H,1-3H3
InChIKeySSYAOSVVWMKTHV-UHFFFAOYSA-N
XLogP0.77
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
6-[2-(hydroxymethyl)-1-(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116959922
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
3-methyl-5-[methylamino(pyrrolidin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 116951093
3-methyl-5-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 82493952
3-methyl-5-(1-piperazin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82500900

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one (CID 116859488) is 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one is CNC(c1ccc2oc(=O)n(C)c2c1)C(C)O.
What is the InChIKey of 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is SSYAOSVVWMKTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(15)11(13-2)8-4-5-10-9(6-8)14(3)12(16)17-10/h4-7,11,13,15H,1-3H3.
What are the key properties of 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one?
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116859488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).