6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one

C14H20N2O2 — CID 116925145

IUPAC6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCN)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-14(2,5-6-15)8-10-3-4-12-11(7-10)16-13(17)9-18-12/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,17)
InChIKeyLCRSEXAHFJHLRI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.93
Rot. Bonds4

About 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one

6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116925145) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
PubChem CID116925145
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCN)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-14(2,5-6-15)8-10-3-4-12-11(7-10)16-13(17)9-18-12/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,17)
InChIKeyLCRSEXAHFJHLRI-UHFFFAOYSA-N
XLogP1.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 96678081
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one (CID 116925145) is 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one is CC(C)(CCN)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LCRSEXAHFJHLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,5-6-15)8-10-3-4-12-11(7-10)16-13(17)9-18-12/h3-4,7H,5-6,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116925145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).