1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide

C12H15NO — CID 146896

IUPAC1-methyl-1-oxido-4-phenyl-3,6-dihydro-2H-pyridin-1-ium
SMILESC[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]
InChIInChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKeyFZVSMNOAJGWONA-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.60
Rot. Bonds1

About 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide

1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide (PubChem CID 146896) has the molecular formula C12H15NO and a molecular weight of 189.25 g/mol. Its IUPAC name is 1-methyl-1-oxido-4-phenyl-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide
PubChem CID146896
Molecular FormulaC12H15NO
Molecular Weight189.25 g/mol
Exact Mass189.12
IUPAC Name1-methyl-1-oxido-4-phenyl-3,6-dihydro-2H-pyridin-1-ium
SMILESC[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-]
InChIInChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChIKeyFZVSMNOAJGWONA-UHFFFAOYSA-N
XLogP1.60
TPSA18.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity230

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
CID 1388
N,N-Dimethylphenylethylamine
CID 25125
Alverine
CID 3678
N,N-Dimethylbenzylamine
CID 7681
Dibenzylhydroxylamine
CID 69297
Piperidine, 1-(2-phenylethyl)-
CID 9513
Dimethylamphetamine
CID 20006
Dimethamphetamine
CID 65682
1,2,3,6-Tetrahydro-4-phenylpyridine
CID 82553
1-[3-(4-Tert-butylphenyl)-2-methylpropyl]-1-oxidopiperidin-1-ium
CID 20300953
[Hydroxy(3-phenylpropyl)amino]methanol
CID 5289329
Benzyltriethylammonium
CID 17208

Frequently Asked Questions

What is the IUPAC name of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide?
The IUPAC name of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide (CID 146896) is 1-methyl-1-oxido-4-phenyl-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide?
The canonical SMILES for 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide is C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-].
What is the InChIKey of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide?
The InChIKey is FZVSMNOAJGWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3.
What are the key properties of 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide?
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide has a molecular weight of 189.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide is sourced from PubChem (CID 146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).