2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol

C14H21NO3 — CID 82162195

IUPAC2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
SMILESCCC1(CC)CN(CCO)c2cc(O)ccc2O1
InChIInChI=1S/C14H21NO3/c1-3-14(4-2)10-15(7-8-16)12-9-11(17)5-6-13(12)18-14/h5-6,9,16-17H,3-4,7-8,10H2,1-2H3
InChIKeyXQLNBHUKOPSIIK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds4

About 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol

2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol (PubChem CID 82162195) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol.

Molecular Properties

Compound Name2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
PubChem CID82162195
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
SMILESCCC1(CC)CN(CCO)c2cc(O)ccc2O1
InChIInChI=1S/C14H21NO3/c1-3-14(4-2)10-15(7-8-16)12-9-11(17)5-6-13(12)18-14/h5-6,9,16-17H,3-4,7-8,10H2,1-2H3
InChIKeyXQLNBHUKOPSIIK-UHFFFAOYSA-N
XLogP2.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-7-ol
CID 82162214
2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
CID 82162571
3-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)propan-1-ol
CID 82162538
4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
CID 82162240
2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
CID 82162202
3-(6-chloro-2,2-diethyl-3H-1,4-benzoxazin-4-yl)propanenitrile
CID 82162556
2,2-diethyl-4-hexyl-3H-1,4-benzoxazin-6-amine
CID 82162242
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
CID 94777170
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-7-amine
CID 82162223
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)butanoic acid
CID 82162527

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol?
The IUPAC name of 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol (CID 82162195) is 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol.
What is the SMILES notation for 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol?
The canonical SMILES for 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol is CCC1(CC)CN(CCO)c2cc(O)ccc2O1.
What is the InChIKey of 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol?
The InChIKey is XQLNBHUKOPSIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(4-2)10-15(7-8-16)12-9-11(17)5-6-13(12)18-14/h5-6,9,16-17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol?
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol has a molecular weight of 251.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol is sourced from PubChem (CID 82162195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).