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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H22ClNO2
Molecular Weight 295.804
Optical Activity ( - )
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ?-(3-Chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile, (?S)-

SMILES

COC1=CC=C(C=C1OC)[C@@](CCCCl)(C#N)C(C)C

InChI

InChIKey=VDQLTWSIHIWIFQ-INIZCTEOSA-N
InChI=1S/C16H22ClNO2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9H2,1-4H3/t16-/m0/s1

HIDE SMILES / InChI

Molecular Formula C16H22ClNO2
Molecular Weight 295.804
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 Wed Apr 02 18:19:29 GMT 2025
Edited
by admin
on Wed Apr 02 18:19:29 GMT 2025
Record UNII
EXP6QP2S7M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(?S)-?-(3-Chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile
Preferred Name English
?-(3-Chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile, (?S)-
Systematic Name English
Benzeneacetonitrile, ?-(3-chloropropyl)-3,4-dimethoxy-?-(1-methylethyl)-, (?S)-
Systematic Name English
l-?-Cyano-?-(3,4-dimethoxyphenyl)-?-isopropylbutyl chloride
Systematic Name English
Code System Code Type Description
CAS
36622-26-1
Created by admin on Wed Apr 02 18:19:29 GMT 2025 , Edited by admin on Wed Apr 02 18:19:29 GMT 2025
PRIMARY
PUBCHEM
1933848
Created by admin on Wed Apr 02 18:19:29 GMT 2025 , Edited by admin on Wed Apr 02 18:19:29 GMT 2025
PRIMARY
FDA UNII
EXP6QP2S7M
Created by admin on Wed Apr 02 18:19:29 GMT 2025 , Edited by admin on Wed Apr 02 18:19:29 GMT 2025
PRIMARY
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