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435342-22-6 molecular structure
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N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride

ChemBase ID: 10884
Molecular Formular: C15H23Cl2N3
Molecular Mass: 316.26922
Monoisotopic Mass: 315.12690311
SMILES and InChIs

SMILES:
[nH]1cc(c2c1cccc2)CCNC1CCNCC1.Cl.Cl
Canonical SMILES:
N1CCC(CC1)NCCc1c[nH]c2c1cccc2.Cl.Cl
InChI:
InChI=1S/C15H21N3.2ClH/c1-2-4-15-14(3-1)12(11-18-15)5-10-17-13-6-8-16-9-7-13;;/h1-4,11,13,16-18H,5-10H2;2*1H
InChIKey:
ROXUKWUGMFSIQA-UHFFFAOYSA-N

Cite this record

CBID:10884 http://www.chembase.cn/molecule-10884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride
IUPAC Traditional name
N-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine dihydrochloride
Synonyms
[2-(1H-Indol-3-yl)-ethyl]-piperidin-4-ylamine dihydrochloride
CAS Number
435342-22-6
MDL Number
MFCD02626046
PubChem SID
160974191
PubChem CID
17387282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 17387282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.167574  H Acceptors
H Donor LogD (pH = 5.5) -4.311079 
LogD (pH = 7.4) -2.3372796  Log P 1.5627761 
Molar Refractivity 75.3039 cm3 Polarizability 30.767899 Å3
Polar Surface Area 39.85 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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