4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one

C12H16N2O2 — CID 82341394

IUPAC4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
SMILESNCCCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H16N2O2/c13-5-1-2-11(15)9-3-4-12-10(8-9)14-6-7-16-12/h3-4,8,14H,1-2,5-7,13H2
InChIKeyFWCNBBOEFVDUNW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.41
Rot. Bonds4

About 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one

4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one (PubChem CID 82341394) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
PubChem CID82341394
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
SMILESNCCCC(=O)c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H16N2O2/c13-5-1-2-11(15)9-3-4-12-10(8-9)14-6-7-16-12/h3-4,8,14H,1-2,5-7,13H2
InChIKeyFWCNBBOEFVDUNW-UHFFFAOYSA-N
XLogP1.41
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 82050758
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260674
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 82261221
2-[bis(2-methoxyethyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 95415184
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one?
The IUPAC name of 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one (CID 82341394) is 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one is NCCCC(=O)c1ccc2c(c1)NCCO2.
What is the InChIKey of 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one?
The InChIKey is FWCNBBOEFVDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-5-1-2-11(15)9-3-4-12-10(8-9)14-6-7-16-12/h3-4,8,14H,1-2,5-7,13H2.
What are the key properties of 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one?
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one is sourced from PubChem (CID 82341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).