2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium

C18H20NO+ — CID 158529197

IUPAC2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium
SMILESCC(C)c1cccc2c1OC(C)[N+](c1ccccc1)=C2
InChIInChI=1S/C18H20NO/c1-13(2)17-11-7-8-15-12-19(14(3)20-18(15)17)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1
InChIKeyHSPGSNSFACBTKG-UHFFFAOYSA-N
MW266.36 g/mol
LogP4.31
Rot. Bonds2

About 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium

2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium (PubChem CID 158529197) has the molecular formula C18H20NO+ and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium
PubChem CID158529197
Molecular FormulaC18H20NO+
Molecular Weight266.36 g/mol
Exact Mass266.15
IUPAC Name2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium
SMILESCC(C)c1cccc2c1OC(C)[N+](c1ccccc1)=C2
InChIInChI=1S/C18H20NO/c1-13(2)17-11-7-8-15-12-19(14(3)20-18(15)17)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1
InChIKeyHSPGSNSFACBTKG-UHFFFAOYSA-N
XLogP4.31
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 19706021
bis(1-methyl-2-propan-2-ylbenzene);toluene
CID 162261210
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
2,5-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 166819629
2-methylidene-7-propan-2-yl-3H-1,3-benzoxazole
CID 158371515
1,3-bis[2,6-di(propan-2-yl)phenyl]-2,4-disulfido-1,3,2,4-diazadiphosphetidine-2,4-diium
CID 122202965
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
ethene;methane;2-methyl-1,3-di(propan-2-yl)benzene
CID 142526423
(4S,5S)-2-[2,6-di(propan-2-yl)phenoxy]-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidine
CID 177461503
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
CID 101393152
CID 101393152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium (CID 158529197) is 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium is CC(C)c1cccc2c1OC(C)[N+](c1ccccc1)=C2.
What is the InChIKey of 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium?
The InChIKey is HSPGSNSFACBTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO/c1-13(2)17-11-7-8-15-12-19(14(3)20-18(15)17)16-9-5-4-6-10-16/h4-14H,1-3H3/q+1.
What are the key properties of 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium?
2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium has a molecular weight of 266.36 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-8-propan-2-yl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 158529197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).