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904805-93-2 molecular structure
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2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine

ChemBase ID: 19273
Molecular Formular: C14H22N2O
Molecular Mass: 234.33728
Monoisotopic Mass: 234.17321333
SMILES and InChIs

SMILES:
c1(C(N2CCCCC2)CN)c(OC)cccc1
Canonical SMILES:
NCC(c1ccccc1OC)N1CCCCC1
InChI:
InChI=1S/C14H22N2O/c1-17-14-8-4-3-7-12(14)13(11-15)16-9-5-2-6-10-16/h3-4,7-8,13H,2,5-6,9-11,15H2,1H3
InChIKey:
PCQCMHDWEYJAET-UHFFFAOYSA-N

Cite this record

CBID:19273 http://www.chembase.cn/molecule-19273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine
IUPAC Traditional name
2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethanamine
Synonyms
2-(2-methoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine
2-(2-Methoxy-phenyl)-2-piperidin-1-yl-ethylamine
CAS Number
904805-93-2
MDL Number
MFCD08568551
PubChem SID
160982580
PubChem CID
16784297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16784297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.055201  LogD (pH = 7.4) 0.16434325 
Log P 1.8701208  Molar Refractivity 70.8259 cm3
Polarizability 28.079468 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.32 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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