Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152516
Common Name:	Thonzylamine
Systematic Name:	N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
Synonyms:	neohetramine; Thonzylamine [PubChem Synonyms]
Exact Mass:	286.1794 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H22N4O
InChIKey:	GULNIHOSWFYMRN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCN(Cc1ccc(cc1)OC)c1ncccn1
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	5457
CHEBI ID:	104017
HMDB ID:	HMDB0240222
Drugbank ID:	DB11235
CHEMBL ID:	CHEMBL1623738

Calculated physicochemical properties:

No data available

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y