6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one

C15H22N2O4 — CID 82028451

IUPAC6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
SMILESCC(C)C(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2
InChIInChI=1S/C15H22N2O4/c1-9(2)15(16)10-3-4-13-12(5-10)17(6-11(19)7-18)14(20)8-21-13/h3-5,9,11,15,18-19H,6-8,16H2,1-2H3
InChIKeyNSUPYGBFKWBGFQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.42
Rot. Bonds5

About 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one

6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one (PubChem CID 82028451) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
PubChem CID82028451
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
SMILESCC(C)C(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2
InChIInChI=1S/C15H22N2O4/c1-9(2)15(16)10-3-4-13-12(5-10)17(6-11(19)7-18)14(20)8-21-13/h3-5,9,11,15,18-19H,6-8,16H2,1-2H3
InChIKeyNSUPYGBFKWBGFQ-UHFFFAOYSA-N
XLogP0.42
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1-aminobutyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 82028450
6-(1-amino-2-methylpropyl)-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82028456
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(1-amino-2,2-dimethylpropyl)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82028418
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696030
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
6-(1-amino-2-methoxyethyl)-4-(methoxymethyl)-1,4-benzoxazin-3-one
CID 82028432
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one (CID 82028451) is 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one is CC(C)C(N)c1ccc2c(c1)N(CC(O)CO)C(=O)CO2.
What is the InChIKey of 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
The InChIKey is NSUPYGBFKWBGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(2)15(16)10-3-4-13-12(5-10)17(6-11(19)7-18)14(20)8-21-13/h3-5,9,11,15,18-19H,6-8,16H2,1-2H3.
What are the key properties of 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one?
6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one has a molecular weight of 294.35 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-2-methylpropyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).