Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	127990
Common Name:	1-Benzyl-2-Methyl-3,4-Dihydro-1H-Isoquinoline
Systematic Name:	1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	237.1517 (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:	C17H19N
InChIKey:	VKRKVLLLTIHDEF-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Benzylisoquinolines [C0000054]
SMILES:	CN1CCc2ccccc2C1Cc1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440630
CHEMBL ID:	CHEMBL2316504
Plant Metabolite Hub(Pmhub):	MS000018657

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	238.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	3.24 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	3.74
Molar Refractivity:	76.15
Fraction sp3 Carbons:	0.29
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