6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one

C14H20N2O3 — CID 115250676

IUPAC6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)CN(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O3/c1-3-10(8-17)7-16(2)11-4-5-13-12(6-11)15-14(18)9-19-13/h4-6,10,17H,3,7-9H2,1-2H3,(H,15,18)
InChIKeyRIDNDYZYZMNDJT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds5

About 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one

6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 115250676) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID115250676
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CO)CN(C)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H20N2O3/c1-3-10(8-17)7-16(2)11-4-5-13-12(6-11)15-14(18)9-19-13/h4-6,10,17H,3,7-9H2,1-2H3,(H,15,18)
InChIKeyRIDNDYZYZMNDJT-UHFFFAOYSA-N
XLogP1.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115217508
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
2-amino-3-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115179746
2-amino-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115152304
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
3-amino-2-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115180423
N,2-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 118138222
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 115201828
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one (CID 115250676) is 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one is CCC(CO)CN(C)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is RIDNDYZYZMNDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-10(8-17)7-16(2)11-4-5-13-12(6-11)15-14(18)9-19-13/h4-6,10,17H,3,7-9H2,1-2H3,(H,15,18).
What are the key properties of 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one?
6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115250676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).