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

C14H21N3O2 — CID 115204716

IUPAC6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CN)CCNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-14(2,9-15)5-6-16-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8-9,15H2,1-2H3,(H,17,18)
InChIKeyLCCVKTBWZGREAZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.80
Rot. Bonds5

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

6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 115204716) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID115204716
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CN)CCNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-14(2,9-15)5-6-16-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8-9,15H2,1-2H3,(H,17,18)
InChIKeyLCCVKTBWZGREAZ-UHFFFAOYSA-N
XLogP1.80
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039

Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one (CID 115204716) is 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one is CC(C)(CN)CCNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is LCCVKTBWZGREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-14(2,9-15)5-6-16-10-3-4-12-11(7-10)17-13(18)8-19-12/h3-4,7,16H,5-6,8-9,15H2,1-2H3,(H,17,18).
What are the key properties of 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one?
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115204716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).