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86945-25-7 molecular structure
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2-(1-benzylpiperidin-4-yl)ethan-1-amine

ChemBase ID: 34845
Molecular Formular: C14H22N2
Molecular Mass: 218.33788
Monoisotopic Mass: 218.17829871
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)CCC(CC1)CCN
Canonical SMILES:
NCCC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C14H22N2/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14/h1-5,13H,6-12,15H2
InChIKey:
OUYRPOHWEJUTCQ-UHFFFAOYSA-N

Cite this record

CBID:34845 http://www.chembase.cn/molecule-34845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-benzylpiperidin-4-yl)ethan-1-amine
IUPAC Traditional name
2-(1-benzylpiperidin-4-yl)ethanamine
Synonyms
2-(1-Benzylpiperidin-4-yl)ethanamine
2-(1-benzyl-4-piperidinyl)ethanamine
CAS Number
86945-25-7
MDL Number
MFCD02093423
PubChem SID
160998152
PubChem CID
1867002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.4165397  LogD (pH = 7.4) -2.604914 
Log P 1.9530361  Molar Refractivity 69.4785 cm3
Polarizability 27.44732 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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