2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol

C15H21NO2 — CID 82162202

IUPAC2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
SMILESC=CCN1CC(CC)(CC)Oc2cc(O)ccc21
InChIInChI=1S/C15H21NO2/c1-4-9-16-11-15(5-2,6-3)18-14-10-12(17)7-8-13(14)16/h4,7-8,10,17H,1,5-6,9,11H2,2-3H3
InChIKeyDRBNHZJKIHACLX-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.34
Rot. Bonds4

About 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol

2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol (PubChem CID 82162202) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol.

Molecular Properties

Compound Name2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
PubChem CID82162202
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol
SMILESC=CCN1CC(CC)(CC)Oc2cc(O)ccc21
InChIInChI=1S/C15H21NO2/c1-4-9-16-11-15(5-2,6-3)18-14-10-12(17)7-8-13(14)16/h4,7-8,10,17H,1,5-6,9,11H2,2-3H3
InChIKeyDRBNHZJKIHACLX-UHFFFAOYSA-N
XLogP3.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-7-ol
CID 82162214
2,2-diethyl-4-[(2-methylphenyl)methyl]-3H-1,4-benzoxazin-7-ol
CID 94777170
2,2-diethyl-4-(2-hydroxyethyl)-3H-1,4-benzoxazin-6-ol
CID 82162195
2-(2,2-diethyl-6-hydroxy-3H-1,4-benzoxazin-4-yl)acetonitrile
CID 82162571
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-7-amine
CID 82162223
2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
CID 82162228
1-prop-2-enyl-2,3-dihydroindol-5-ol
CID 175212901
2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162497
2-[(2-propan-2-ylphenyl)methyl]-4-prop-2-enyl-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229432
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
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

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol?
The IUPAC name of 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol (CID 82162202) is 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol.
What is the SMILES notation for 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol?
The canonical SMILES for 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol is C=CCN1CC(CC)(CC)Oc2cc(O)ccc21.
What is the InChIKey of 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol?
The InChIKey is DRBNHZJKIHACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-9-16-11-15(5-2,6-3)18-14-10-12(17)7-8-13(14)16/h4,7-8,10,17H,1,5-6,9,11H2,2-3H3.
What are the key properties of 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol?
2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol has a molecular weight of 247.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-prop-2-enyl-3H-1,4-benzoxazin-7-ol is sourced from PubChem (CID 82162202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).