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

C17H26N2O2 — CID 82028418

IUPAC6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)COc2ccc(C(N)C(C)(C)C)cc21
InChIInChI=1S/C17H26N2O2/c1-11(2)9-19-13-8-12(16(18)17(3,4)5)6-7-14(13)21-10-15(19)20/h6-8,11,16H,9-10,18H2,1-5H3
InChIKeyBJNOODGUGGGVCK-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.11
Rot. Bonds3

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

6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82028418) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID82028418
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)COc2ccc(C(N)C(C)(C)C)cc21
InChIInChI=1S/C17H26N2O2/c1-11(2)9-19-13-8-12(16(18)17(3,4)5)6-7-14(13)21-10-15(19)20/h6-8,11,16H,9-10,18H2,1-5H3
InChIKeyBJNOODGUGGGVCK-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028451
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
4-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-methyl-1,4-benzoxazin-3-one
CID 68909987
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
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

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 82028418) is 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)CN1C(=O)COc2ccc(C(N)C(C)(C)C)cc21.
What is the InChIKey of 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is BJNOODGUGGGVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)9-19-13-8-12(16(18)17(3,4)5)6-7-14(13)21-10-15(19)20/h6-8,11,16H,9-10,18H2,1-5H3.
What are the key properties of 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 290.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).