N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine

C15H20N2O — CID 21153560

IUPACN-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
SMILESC/N=C1\OC(c2cccc(C)c2)C2CCCCN12
InChIInChI=1S/C15H20N2O/c1-11-6-5-7-12(10-11)14-13-8-3-4-9-17(13)15(16-2)18-14/h5-7,10,13-14H,3-4,8-9H2,1-2H3/b16-15-
InChIKeySCNNXGVJNHRCCK-NXVVXOECSA-N
MW244.34 g/mol
LogP2.91
Rot. Bonds1

About N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine

N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine (PubChem CID 21153560) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
PubChem CID21153560
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC NameN-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
SMILESC/N=C1\OC(c2cccc(C)c2)C2CCCCN12
InChIInChI=1S/C15H20N2O/c1-11-6-5-7-12(10-11)14-13-8-3-4-9-17(13)15(16-2)18-14/h5-7,10,13-14H,3-4,8-9H2,1-2H3/b16-15-
InChIKeySCNNXGVJNHRCCK-NXVVXOECSA-N
XLogP2.91
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,1-diphenyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine
CID 21153555
(2S)-1-methyl-2-(3-methylphenyl)pyrrolidine
CID 102036806
trans-(1S,2R)-2-(3-methylphenyl)cyclohexan-1-ol
CID 36688903
(2S)-2-(3-methylphenyl)-1-methylsulfonylpyrrolidine
CID 51694768
(1R,8aS)-N-methyl-1-phenyl-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine
CID 3051200
2-methyl-3-(3-methylphenyl)oxirane
CID 72951776
2-(3-cyclopropylphenyl)-1-(3-methylphenyl)pyrrolidine
CID 134300269
2-(3-methylphenyl)-1,3-diphenylimidazolidine
CID 614021
methylcyclopentane;1,3-xylene
CID 142361462
1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 123364785
1-(4-methoxyphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine;hydrobromide
CID 21126912
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine (CID 21153560) is N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine is C/N=C1\OC(c2cccc(C)c2)C2CCCCN12.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine?
The InChIKey is SCNNXGVJNHRCCK-NXVVXOECSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-6-5-7-12(10-11)14-13-8-3-4-9-17(13)15(16-2)18-14/h5-7,10,13-14H,3-4,8-9H2,1-2H3/b16-15-.
What are the key properties of N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine?
N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine has a molecular weight of 244.34 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-imine is sourced from PubChem (CID 21153560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).