U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H25NO5
Molecular Weight 347.4062
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZENEMETHANOL, .ALPHA.-(((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)METHYL)-3-HYDROXY-4-METHOXY-, (R)-

SMILES

COc1ccc(cc1O)[C@]([H])(CNCCc2ccc(c(c2)OC)OC)O

InChI

InChIKey=IVTKABLJRWCRCX-INIZCTEOSA-N
InChI=1S/C19H25NO5/c1-23-17-7-5-14(11-15(17)21)16(22)12-20-9-8-13-4-6-18(24-2)19(10-13)25-3/h4-7,10-11,16,20-22H,8-9,12H2,1-3H3/t16-/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H25NO5
Molecular Weight 347.4062
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 10:48:44 UTC 2021
Edited
by admin
on Sat Jun 26 10:48:44 UTC 2021
Record UNII
IDG18E5E9Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZENEMETHANOL, .ALPHA.-(((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)METHYL)-3-HYDROXY-4-METHOXY-, (R)-
Systematic Name English
TA-064 METABOLITE ISO-M-2
Common Name English
Code System Code Type Description
PUBCHEM
154824293
Created by admin on Sat Jun 26 10:48:44 UTC 2021 , Edited by admin on Sat Jun 26 10:48:44 UTC 2021
PRIMARY
FDA UNII
IDG18E5E9Q
Created by admin on Sat Jun 26 10:48:44 UTC 2021 , Edited by admin on Sat Jun 26 10:48:44 UTC 2021
PRIMARY
CAS
87081-60-5
Created by admin on Sat Jun 26 10:48:44 UTC 2021 , Edited by admin on Sat Jun 26 10:48:44 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
URINE