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16176-73-1 molecular structure
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2-(1H-indol-4-yl)ethan-1-amine

ChemBase ID: 294043
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
NCCc1cccc2c1cc[nH]2
Canonical SMILES:
NCCc1cccc2c1cc[nH]2
InChI:
InChI=1S/C10H12N2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,5,7,12H,4,6,11H2
InChIKey:
XBARKDQKGSJDLG-UHFFFAOYSA-N

Cite this record

CBID:294043 http://www.chembase.cn/molecule-294043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-indol-4-yl)ethan-1-amine
IUPAC Traditional name
2-(1H-indol-4-yl)ethanamine
Synonyms
2-(1H-Indol-4-yl)ethanamine
CAS Number
16176-73-1
MDL Number
MFCD08449200
PubChem SID
180679574
PubChem CID
13100901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD58867 Please log in.
Data Source Data ID
PubChem 13100901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.731054  H Acceptors
H Donor LogD (pH = 5.5) -1.520333 
LogD (pH = 7.4) -0.77249134  Log P 1.4864374 
Molar Refractivity 50.3729 cm3 Polarizability 20.772644 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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