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132740-59-1 molecular structure
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2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-amine

ChemBase ID: 30802
Molecular Formular: C10H22N2
Molecular Mass: 170.29508
Monoisotopic Mass: 170.17829871
SMILES and InChIs

SMILES:
N1(CCC(CC1)CCN)C(C)C
Canonical SMILES:
NCCC1CCN(CC1)C(C)C
InChI:
InChI=1S/C10H22N2/c1-9(2)12-7-4-10(3-6-11)5-8-12/h9-10H,3-8,11H2,1-2H3
InChIKey:
MWNKNYOIYZJMTH-UHFFFAOYSA-N

Cite this record

CBID:30802 http://www.chembase.cn/molecule-30802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-amine
IUPAC Traditional name
2-(1-isopropylpiperidin-4-yl)ethanamine
Synonyms
2-(1-isopropylpiperidin-4-yl)ethanamine
2-(1-Isopropyl-piperidin-4-yl)-ethylamine
CAS Number
132740-59-1
MDL Number
MFCD09802309
PubChem SID
160994109
PubChem CID
21643903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21643903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.4747868  LogD (pH = 7.4) -4.0834513 
Log P 1.001946  Molar Refractivity 54.0333 cm3
Polarizability 21.50448 Å3 Polar Surface Area 29.26 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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