3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one

C12H14N2O2 — CID 116915763

IUPAC3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)c1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O2/c1-12(2,13)6-10(15)8-3-4-9-11(5-8)16-7-14-9/h3-5,7H,6,13H2,1-2H3
InChIKeyGBQDGBLETGAQNJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.14
Rot. Bonds3

About 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one

3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one (PubChem CID 116915763) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
PubChem CID116915763
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)c1ccc2ncoc2c1
InChIInChI=1S/C12H14N2O2/c1-12(2,13)6-10(15)8-3-4-9-11(5-8)16-7-14-9/h3-5,7H,6,13H2,1-2H3
InChIKeyGBQDGBLETGAQNJ-UHFFFAOYSA-N
XLogP2.14
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
1,3-benzoxazole-6-carboxamide
CID 22245908
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
CID 116918442
1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
CID 116836453
1,3-benzoxazole-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 138543085
1-(1,3-benzoxazol-5-yl)propan-1-one
CID 119084710
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
CID 116927202
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
ethyl 2-[1,3-benzoxazol-6-yl(methyl)amino]-2-methylpropanoate
CID 115128756
4-amino-N-(1,3-benzoxazol-6-yl)-N,3,3-trimethylbutanamide
CID 115157280
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one (CID 116915763) is 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one is CC(C)(N)CC(=O)c1ccc2ncoc2c1.
What is the InChIKey of 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one?
The InChIKey is GBQDGBLETGAQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(2,13)6-10(15)8-3-4-9-11(5-8)16-7-14-9/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one?
3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one has a molecular weight of 218.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,3-benzoxazol-6-yl)-3-methylbutan-1-one is sourced from PubChem (CID 116915763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).