Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67596
Common Name:	Methaphenilene
Systematic Name:	N,N-dimethyl-N'-phenyl-N'-(2-thienylmethyl)ethane-1,2-diamine
RefMet Name:	Methaphenilene
Synonyms:	Diatrin; Diatrin Base; Metafenilene [DCIT]; W 50 Base; Methaphenilene [INN:BAN] [PubChem Synonyms]
Exact Mass:	260.1347 (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:	C15H20N2S
InChIKey:	LDYJXVUOVPVZKA-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Dialkylarylamines [C0003901]
SMILES:	CN(C)CCN(Cc1cccs1)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10306
CHEBI ID:	6819
KEGG ID:	C11113
EPA CompTox DB:	DTXCID10817
Plant Metabolite Hub(Pmhub):	MS000022127

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	248.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	6.48 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	3.89
Molar Refractivity:	81.34
Fraction sp3 Carbons:	0.33
sp3 Carbons:	5

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