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

C14H20N2O2 — CID 43165330

IUPAC6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CC(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-14(2,3)7-10(15)9-4-5-12-11(6-9)16-13(17)8-18-12/h4-6,10H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyFPNHMSCEKZJAMA-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.45
Rot. Bonds2

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

6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one (PubChem CID 43165330) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
PubChem CID43165330
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CC(N)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O2/c1-14(2,3)7-10(15)9-4-5-12-11(6-9)16-13(17)8-18-12/h4-6,10H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyFPNHMSCEKZJAMA-UHFFFAOYSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(1-amino-2,2,3,3-tetrafluoropropyl)-4H-1,4-benzoxazin-3-one
CID 79660883
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one (CID 43165330) is 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one is CC(C)(C)CC(N)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is FPNHMSCEKZJAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)7-10(15)9-4-5-12-11(6-9)16-13(17)8-18-12/h4-6,10H,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one?
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 248.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43165330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).