6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one

C12H16N2O2 — CID 82494013

IUPAC6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c1-7(2)9(6-13)8-3-4-10-11(5-8)16-12(15)14-10/h3-5,7,9H,6,13H2,1-2H3,(H,14,15)
InChIKeyJHLDFYZXLRDIDH-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds3

About 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one

6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one (PubChem CID 82494013) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
PubChem CID82494013
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c1-7(2)9(6-13)8-3-4-10-11(5-8)16-12(15)14-10/h3-5,7,9H,6,13H2,1-2H3,(H,14,15)
InChIKeyJHLDFYZXLRDIDH-UHFFFAOYSA-N
XLogP1.82
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
6-[3-amino-2,2-dimethyl-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 116949062
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-[4-amino-1-(dimethylamino)butyl]-3H-1,3-benzoxazol-2-one
CID 116905182

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one (CID 82494013) is 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one is CC(C)C(CN)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one?
The InChIKey is JHLDFYZXLRDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7(2)9(6-13)8-3-4-10-11(5-8)16-12(15)14-10/h3-5,7,9H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one?
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 82494013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).