6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one

C15H22N2O2 — CID 103075822

IUPAC6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2/c1-15(2,3)6-7-16-9-11-4-5-13-12(8-11)17-14(18)10-19-13/h4-5,8,16H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyWCVJASVRCJRESG-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.54
Rot. Bonds4

About 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075822) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075822
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2/c1-15(2,3)6-7-16-9-11-4-5-13-12(8-11)17-14(18)10-19-13/h4-5,8,16H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyWCVJASVRCJRESG-UHFFFAOYSA-N
XLogP2.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532
6-[[3-(2-methoxyethoxy)propylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075356

Frequently Asked Questions

What is the IUPAC name of 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075822) is 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one is CC(C)(C)CCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WCVJASVRCJRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)6-7-16-9-11-4-5-13-12(8-11)17-14(18)10-19-13/h4-5,8,16H,6-7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).