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915921-72-1 molecular structure
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[2-(3,5-dimethylpiperidin-1-yl)ethyl](propan-2-yl)amine

ChemBase ID: 25128
Molecular Formular: C12H26N2
Molecular Mass: 198.34824
Monoisotopic Mass: 198.20959884
SMILES and InChIs

SMILES:
N1(CC(CC(C1)C)C)CCNC(C)C
Canonical SMILES:
CC1CN(CCNC(C)C)CC(C1)C
InChI:
InChI=1S/C12H26N2/c1-10(2)13-5-6-14-8-11(3)7-12(4)9-14/h10-13H,5-9H2,1-4H3
InChIKey:
SXKFQRVOTMKEQZ-UHFFFAOYSA-N

Cite this record

CBID:25128 http://www.chembase.cn/molecule-25128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,5-dimethylpiperidin-1-yl)ethyl](propan-2-yl)amine
IUPAC Traditional name
[2-(3,5-dimethylpiperidin-1-yl)ethyl](isopropyl)amine
Synonyms
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]propan-2-amine
N-[2-(3,5-Dimethylpiperidin-1-yl)ethyl]-N-isopropylamine
CAS Number
915921-72-1
MDL Number
MFCD08691660
PubChem SID
160988435
PubChem CID
45791138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9158218  LogD (pH = 7.4) -0.77108854 
Log P 2.1794608  Molar Refractivity 62.9651 cm3
Polarizability 25.197851 Å3 Polar Surface Area 15.27 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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