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129273-38-7 molecular structure
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{2-[4-(benzyloxy)-1H-indol-3-yl](2H4)ethyl}dimethylamine

ChemBase ID: 161941
Molecular Formular: C19H22N2O
Molecular Mass: 294.39078
Monoisotopic Mass: 294.17321333
SMILES and InChIs

SMILES:
c1cc(c2c(c1)[nH]cc2CCN(C)C)OCc1ccccc1
Canonical SMILES:
CN(CCc1c[nH]c2c1c(ccc2)OCc1ccccc1)C
InChI:
InChI=1S/C19H22N2O/c1-21(2)12-11-16-13-20-17-9-6-10-18(19(16)17)22-14-15-7-4-3-5-8-15/h3-10,13,20H,11-12,14H2,1-2H3
InChIKey:
LHERKDDDEMCCCU-UHFFFAOYSA-N

Cite this record

CBID:161941 http://www.chembase.cn/molecule-161941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[4-(benzyloxy)-1H-indol-3-yl](2H4)ethyl}dimethylamine
IUPAC Traditional name
{2-[4-(benzyloxy)-1H-indol-3-yl](2H4)ethyl}dimethylamine
Synonyms
N,N-Dimethyl-4-(phenylmethoxy)-1H-indole-3-ethanamine-d4
4-(Benzyloxy)-3-[2-(dimethylamino)ethyl]indole-d4
4-(Benzyloxy)-N,N-dimethyltryptamine-d4
O-Benzyl Psilocin-d4
SM-9018
Lullan
Perospirone Hydrochloride Trihydrate
(3aR,7aS)-rel-2-[4-[4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-1H-isoindole-1,3(2H)-dione Hydrochloride Trihydrate
CAS Number
129273-38-7
PubChem SID
162256076
PubChem CID
71313927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71313927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.42116  H Acceptors
H Donor LogD (pH = 5.5) 0.47738546 
LogD (pH = 7.4) 1.7424752  Log P 3.8688676 
Molar Refractivity 91.518 cm3 Polarizability 36.644203 Å3
Polar Surface Area 28.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Brown Semi-Solid expand Show data source
White Solid expand Show data source
Melting Point
95-97°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B288712 external link
Protected precursor to labelled Psilocin.
Toronto Research Chemicals - P288900 external link
Serotonin (5-HT2) and dopamine (D2) antagonist (SDA).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Albers, C., et al.: J. Pharm. Pharmacol., 54, 1265 (2002)
  • • Pickens, J., et al.: Chem. Biol., 9, 215 (2002)
  • • Sard, H., et al.: Bioorg. Med. Chem. Lett., 15, 4555 (2002)
  • • Kato, T., et al.: Jpn. J. Pharmacol., 54, 478 (1990)
  • • Sakamoto, H., et al.: Pharmacol. Biochem. Behav., 60, 873 (1990)
  • • Onrust, S.V., et al.: CNS Drugs, 15, 329 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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