6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one

C14H20N2O3 — CID 115137065

IUPAC6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)CN1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C14H20N2O3/c1-14(2,18)9-16-11-7-10(5-6-15)3-4-12(11)19-8-13(16)17/h3-4,7,18H,5-6,8-9,15H2,1-2H3
InChIKeyMZZXDTDVSLOZPX-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.68
Rot. Bonds4

About 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one

6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 115137065) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID115137065
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)(O)CN1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C14H20N2O3/c1-14(2,18)9-16-11-7-10(5-6-15)3-4-12(11)19-8-13(16)17/h3-4,7,18H,5-6,8-9,15H2,1-2H3
InChIKeyMZZXDTDVSLOZPX-UHFFFAOYSA-N
XLogP0.68
TPSA75.79 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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
7-amino-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 122687922
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
3-[6-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-2,2-dimethylpropanenitrile
CID 115234043
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one (CID 115137065) is 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)(O)CN1C(=O)COc2ccc(CCN)cc21.
What is the InChIKey of 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is MZZXDTDVSLOZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,18)9-16-11-7-10(5-6-15)3-4-12(11)19-8-13(16)17/h3-4,7,18H,5-6,8-9,15H2,1-2H3.
What are the key properties of 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115137065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).