6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

C16H22N2O2 — CID 82028456

IUPAC6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)COc2ccc(C(N)C(C)C)cc21
InChIInChI=1S/C16H22N2O2/c1-10(2)8-18-13-7-12(16(17)11(3)4)5-6-14(13)20-9-15(18)19/h5-7,11,16H,1,8-9,17H2,2-4H3
InChIKeyAOQIWKWXVWTGGC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.64
Rot. Bonds4

About 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one

6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (PubChem CID 82028456) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
PubChem CID82028456
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)COc2ccc(C(N)C(C)C)cc21
InChIInChI=1S/C16H22N2O2/c1-10(2)8-18-13-7-12(16(17)11(3)4)5-6-14(13)20-9-15(18)19/h5-7,11,16H,1,8-9,17H2,2-4H3
InChIKeyAOQIWKWXVWTGGC-UHFFFAOYSA-N
XLogP2.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028451
6-(2-chloropropanoyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82019452
2-methyl-3-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82310296
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82028418
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one (CID 82028456) is 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)COc2ccc(C(N)C(C)C)cc21.
What is the InChIKey of 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
The InChIKey is AOQIWKWXVWTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)8-18-13-7-12(16(17)11(3)4)5-6-14(13)20-9-15(18)19/h5-7,11,16H,1,8-9,17H2,2-4H3.
What are the key properties of 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one?
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).