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CHEBI:139163 - 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol

Default Structure
ChEBI IDCHEBI:139163
ChEBI Name2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol
Stars
DefinitionA tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by a methyl group and a 2,2-bis(hydroxymethyl)propyl group. Obtained from 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine by hydrolysis of the oxetane moiety using human liver microsomes.
Last Modified28 November 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC14H23NO3
Net Charge0
Average Mass253.342
Monoisotopic Mass253.16779
SMILESCOc1ccc(CN(C)CC(C)(CO)CO)cc1
InChIInChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3
InChIKeyLGEIPBYULZCRGR-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163) has functional parent 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine (CHEBI:139160)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163) is a aromatic ether (CHEBI:35618)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163) is a diol (CHEBI:23824)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163) is a tertiary amino compound (CHEBI:50996)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163) is conjugate base of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+) (CHEBI:139164)
Incoming Relation(s)
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol(1+) (CHEBI:139164) is conjugate acid of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol (CHEBI:139163)
IUPAC Name 
2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol
Synonyms  Source
2-({[(4-methoxyphenyl)methyl](methyl)amino}methyl)-2-methylpropane-1,3-diolChEBI
2-{[(p-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diolChEBI
Registry NumbersSources
Reaxys:31478936Reaxys
Citations