3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium

C17H18NO+ — CID 20783439

IUPAC3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCC1=[N+](Cc2ccccc2)COc2c(C)cccc21
InChIInChI=1S/C17H18NO/c1-13-7-6-10-16-14(2)18(12-19-17(13)16)11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3/q+1
InChIKeyNFRCZYUENOWKCP-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.37
Rot. Bonds2

About 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium

3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium (PubChem CID 20783439) has the molecular formula C17H18NO+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium
PubChem CID20783439
Molecular FormulaC17H18NO+
Molecular Weight252.34 g/mol
Exact Mass252.14
IUPAC Name3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium
SMILESCC1=[N+](Cc2ccccc2)COc2c(C)cccc21
InChIInChI=1S/C17H18NO/c1-13-7-6-10-16-14(2)18(12-19-17(13)16)11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3/q+1
InChIKeyNFRCZYUENOWKCP-UHFFFAOYSA-N
XLogP3.37
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-6H-isoquinolino[2,3-c][1,3]benzoxazin-7-ium
CID 22968697
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
4-chloro-8-methyl-2H-chromene-3-carbaldehyde
CID 10512579
1-methyl-3-(2-methylphenyl)-2-(2-phenylethyl)benzene
CID 173430520
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
benzene;1,2-xylene
CID 161464493
2-benzyl-6-methyl-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 10765503
7-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-amine
CID 82242929
8-methyl-3-pyridin-2-yl-2H-1,3-benzoxazin-3-ium
CID 22968438
3,3,6-trimethyl-2,4-dihydro-1,5-benzodioxepine
CID 156791936
5-methyl-2-pyridin-2-yl-3H-4,1,2-benzoxadiazin-2-ium
CID 21342685
ethane;2-ethyl-1-methyl-3-(2-methylphenyl)benzene
CID 144910624

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium (CID 20783439) is 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium is CC1=[N+](Cc2ccccc2)COc2c(C)cccc21.
What is the InChIKey of 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium?
The InChIKey is NFRCZYUENOWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18NO/c1-13-7-6-10-16-14(2)18(12-19-17(13)16)11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3/q+1.
What are the key properties of 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium?
3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium has a molecular weight of 252.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).