6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one

C14H20N2O3 — CID 116907684

IUPAC6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(CCO)N(C)C)cc2NC1=O
InChIInChI=1S/C14H20N2O3/c1-9-14(18)15-11-8-10(4-5-13(11)19-9)12(6-7-17)16(2)3/h4-5,8-9,12,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyKQKLXYHCQXFQEN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.39
Rot. Bonds4

About 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116907684) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116907684
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(CCO)N(C)C)cc2NC1=O
InChIInChI=1S/C14H20N2O3/c1-9-14(18)15-11-8-10(4-5-13(11)19-9)12(6-7-17)16(2)3/h4-5,8-9,12,17H,6-7H2,1-3H3,(H,15,18)
InChIKeyKQKLXYHCQXFQEN-UHFFFAOYSA-N
XLogP1.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116909591
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216203
6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-[2-amino-1-(methylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116855713
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
6-[2-(diethylamino)-1-hydroxyethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216201
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931

Frequently Asked Questions

What is the IUPAC name of 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 116907684) is 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(CCO)N(C)C)cc2NC1=O.
What is the InChIKey of 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is KQKLXYHCQXFQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-14(18)15-11-8-10(4-5-13(11)19-9)12(6-7-17)16(2)3/h4-5,8-9,12,17H,6-7H2,1-3H3,(H,15,18).
What are the key properties of 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116907684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).