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883535-89-5 molecular structure
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2-(2-methyl-1H-indol-1-yl)ethan-1-amine

ChemBase ID: 15861
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
c1c(n(c2c1cccc2)CCN)C
Canonical SMILES:
NCCn1c(C)cc2c1cccc2
InChI:
InChI=1S/C11H14N2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12/h2-5,8H,6-7,12H2,1H3
InChIKey:
PZTWBKQLMZMJDN-UHFFFAOYSA-N

Cite this record

CBID:15861 http://www.chembase.cn/molecule-15861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-indol-1-yl)ethan-1-amine
IUPAC Traditional name
2-(2-methylindol-1-yl)ethanamine
Synonyms
[2-(2-Methyl-1H-indol-1-yl)ethyl]amine
2-(2-methyl-1H-indol-1-yl)ethanamine
CAS Number
883535-89-5
MDL Number
MFCD04440779
PubChem SID
160979168
PubChem CID
2049534

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3053523  LogD (pH = 7.4) -0.5182621 
Log P 1.6982614  Molar Refractivity 55.1407 cm3
Polarizability 22.531288 Å3 Polar Surface Area 30.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
2.045 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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