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157798-12-4 molecular structure
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2-[5-(nonyloxy)-1H-indol-3-yl]ethan-1-amine

ChemBase ID: 125473
Molecular Formular: C19H30N2O
Molecular Mass: 302.4543
Monoisotopic Mass: 302.23581359
SMILES and InChIs

SMILES:
CCCCCCCCCOc1cc2c(cc1)[nH]cc2CCN
Canonical SMILES:
CCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
InChI:
InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
InChIKey:
YHSMSRREJYOGQJ-UHFFFAOYSA-N

Cite this record

CBID:125473 http://www.chembase.cn/molecule-125473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(nonyloxy)-1H-indol-3-yl]ethan-1-amine
IUPAC Traditional name
5-(nonyloxy)tryptamine
Synonyms
5-(Nonyloxy)tryptamine
CAS Number
157798-12-4
PubChem SID
162219823
PubChem CID
1797
Wikipedia Title
5-(Nonyloxy)tryptamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.8674005 
LogD (pH = 7.4) 2.5973701  Log P 4.8755083 
Molar Refractivity 93.7147 cm3 Polarizability 38.000797 Å3
Polar Surface Area 51.04 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true  Acid pKa 17.440565 
H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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