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147591-52-4 molecular structure
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1-(1H-indol-5-yl)ethan-1-amine

ChemBase ID: 310411
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
c12cc(ccc1[nH]cc2)C(N)C
Canonical SMILES:
CC(c1ccc2c(c1)cc[nH]2)N
InChI:
InChI=1S/C10H12N2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-7,12H,11H2,1H3
InChIKey:
IRGHGODKKCDIFK-UHFFFAOYSA-N

Cite this record

CBID:310411 http://www.chembase.cn/molecule-310411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indol-5-yl)ethan-1-amine
IUPAC Traditional name
1-(1H-indol-5-yl)ethanamine
Synonyms
1-(1H-indol-5-yl)ethanamine
CAS Number
147591-52-4
MDL Number
MFCD01845227

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.406776  Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -1.3856395 
LogD (pH = 7.4) -0.5578405  Log P 1.6143513 
Molar Refractivity 50.0367 cm3 Polarizability 20.853214 Å3
Polar Surface Area 41.81 Å2

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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