6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one

C12H17N3O3 — CID 115120302

IUPAC6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(CC(N)CO)C1=O
InChIInChI=1S/C12H17N3O3/c1-7-12(17)15(5-9(14)6-16)10-4-8(13)2-3-11(10)18-7/h2-4,7,9,16H,5-6,13-14H2,1H3
InChIKeyKJEXCYDYOLNPFG-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.30
Rot. Bonds3

About 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one

6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115120302) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115120302
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(N)cc2N(CC(N)CO)C1=O
InChIInChI=1S/C12H17N3O3/c1-7-12(17)15(5-9(14)6-16)10-4-8(13)2-3-11(10)18-7/h2-4,7,9,16H,5-6,13-14H2,1H3
InChIKeyKJEXCYDYOLNPFG-UHFFFAOYSA-N
XLogP-0.30
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
6-amino-2-methyl-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
CID 115197702
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
6-(1-amino-2,2-dimethylpropyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028570
6-amino-4-(2-methylpropyl)-2-phenyl-1,4-benzoxazin-3-one
CID 82022157
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028572
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one (CID 115120302) is 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(N)cc2N(CC(N)CO)C1=O.
What is the InChIKey of 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is KJEXCYDYOLNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-12(17)15(5-9(14)6-16)10-4-8(13)2-3-11(10)18-7/h2-4,7,9,16H,5-6,13-14H2,1H3.
What are the key properties of 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one?
6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 251.29 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-amino-3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115120302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).