6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one

C14H20N2O3 — CID 115250542

IUPAC6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
SMILESCCC(CO)CNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c1-3-10(8-17)7-15-11-4-5-13-12(6-11)16(2)14(18)9-19-13/h4-6,10,15,17H,3,7-9H2,1-2H3
InChIKeyXRZNDYPXORPHSN-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds5

About 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one

6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115250542) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID115250542
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one
SMILESCCC(CO)CNc1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c1-3-10(8-17)7-15-11-4-5-13-12(6-11)16(2)14(18)9-19-13/h4-6,10,15,17H,3,7-9H2,1-2H3
InChIKeyXRZNDYPXORPHSN-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-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
2-amino-3-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 115179617
6-(2-methoxyethylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82496765
methyl 3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]propanoate
CID 82316757
6-[(4-amino-3-methylbutyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115202971
4-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 115162804
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
2-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pentanamide;hydrochloride
CID 119322353
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
(2S)-2-amino-3,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781420
3-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119781434
4-methyl-6-[2-(methylamino)butyl]-1,4-benzoxazin-3-one
CID 82254613

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one (CID 115250542) is 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one is CCC(CO)CNc1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is XRZNDYPXORPHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-10(8-17)7-15-11-4-5-13-12(6-11)16(2)14(18)9-19-13/h4-6,10,15,17H,3,7-9H2,1-2H3.
What are the key properties of 6-[2-(hydroxymethyl)butylamino]-4-methyl-1,4-benzoxazin-3-one?
6-[2-(hydroxymethyl)butylamino]-4-methyl-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)butylamino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115250542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).