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2731-06-8 molecular structure
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2-(2-methyl-1H-indol-3-yl)ethan-1-amine

ChemBase ID: 13838
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1cccc2)CCN)C
Canonical SMILES:
NCCc1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
InChIKey:
CPVSLHQIPGTMLH-UHFFFAOYSA-N

Cite this record

CBID:13838 http://www.chembase.cn/molecule-13838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methyl-1H-indol-3-yl)ethan-1-amine
IUPAC Traditional name
α-methyl-3-indoleethanamine
Synonyms
2-(2-methyl-1H-indol-3-yl)ethanamine
3-(2-Aminoethyl)-2-methylindole
2-Methyl-1H-indole-3-ethanamine
3-(2-Aminoethyl)-2-methyl-indole
2-Methyltryptamine
2-(2-methyl-1H-indol-3-yl)ethan-1-amine
CAS Number
2731-06-8
MDL Number
MFCD00130185
PubChem SID
160977145
PubChem CID
75949

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.285955  H Acceptors
H Donor LogD (pH = 5.5) -1.3212371 
LogD (pH = 7.4) -0.5795234  Log P 1.6859988 
Molar Refractivity 55.5226 cm3 Polarizability 22.53342 Å3
Polar Surface Area 41.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Hydrophobicity(logP)
1.872 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M331930 external link
Key starting material in the synthesis of the histone deacetylase inhibitor LBH589.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Harada, H., et al.: Bioorg. Med. Chem. Lett., 13, 1301 (2003)
  • • Harada, H., et al.: Chem. Pharm. Bull., 53, 184 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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