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19955-83-0 molecular structure
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1-(1H-indol-3-yl)ethan-1-amine

ChemBase ID: 57824
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C(N)C
Canonical SMILES:
CC(c1c[nH]c2c1cccc2)N
InChI:
InChI=1S/C10H12N2/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-7,12H,11H2,1H3
InChIKey:
VBNMNLNTLNOVIT-UHFFFAOYSA-N

Cite this record

CBID:57824 http://www.chembase.cn/molecule-57824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indol-3-yl)ethan-1-amine
IUPAC Traditional name
1-(1H-indol-3-yl)ethanamine
Synonyms
[1-(1H-Indol-3-yl)ethyl]amine
CAS Number
19955-83-0
MDL Number
MFCD09965855
PubChem SID
162062587
PubChem CID
3015701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
063001 external link Add to cart Please log in.
Data Source Data ID
PubChem 3015701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.938281  H Acceptors
H Donor LogD (pH = 5.5) -1.4028223 
LogD (pH = 7.4) -0.82082653  Log P 1.6143513 
Molar Refractivity 50.0367 cm3 Polarizability 20.854511 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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