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38589-09-2 molecular structure
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2-[4-(piperidin-1-yl)phenyl]ethan-1-amine

ChemBase ID: 50893
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)CCN)CCCCC1
Canonical SMILES:
NCCc1ccc(cc1)N1CCCCC1
InChI:
InChI=1S/C13H20N2/c14-9-8-12-4-6-13(7-5-12)15-10-2-1-3-11-15/h4-7H,1-3,8-11,14H2
InChIKey:
HTKAXRQMCRKDSV-UHFFFAOYSA-N

Cite this record

CBID:50893 http://www.chembase.cn/molecule-50893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(piperidin-1-yl)phenyl]ethan-1-amine
IUPAC Traditional name
2-[4-(piperidin-1-yl)phenyl]ethanamine
Synonyms
2-(4-Piperidin-1-yl-phenyl)-ethylamine
2-(4-piperidin-1-ylphenyl)ethanamine
CAS Number
38589-09-2
MDL Number
MFCD08449806
PubChem SID
162055656
PubChem CID
217327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 217327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0945388  LogD (pH = 7.4) -0.029199395 
Log P 2.3460855  Molar Refractivity 65.857 cm3
Polarizability 25.115288 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.791 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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