6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

C12H16N2O3 — CID 82496759

IUPAC6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNCCC(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O3/c1-13-5-4-10(15)8-2-3-11-9(6-8)14-12(16)7-17-11/h2-3,6,10,13,15H,4-5,7H2,1H3,(H,14,16)
InChIKeyAHBZVEIXKUWIDF-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.66
Rot. Bonds4

About 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82496759) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID82496759
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNCCC(O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H16N2O3/c1-13-5-4-10(15)8-2-3-11-9(6-8)14-12(16)7-17-11/h2-3,6,10,13,15H,4-5,7H2,1H3,(H,14,16)
InChIKeyAHBZVEIXKUWIDF-UHFFFAOYSA-N
XLogP0.66
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-(1-hydroxy-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216259
6-(1-hydroxy-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 82216271
6-[2-[ethyl(2-hydroxyethyl)amino]-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 82216264
6-[hydroxy-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61082397
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (CID 82496759) is 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is CNCCC(O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AHBZVEIXKUWIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-5-4-10(15)8-2-3-11-9(6-8)14-12(16)7-17-11/h2-3,6,10,13,15H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82496759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).