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42298-81-7 molecular structure
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bis(2-methylpropyl)[(1E)-pent-1-en-1-yl]amine

ChemBase ID: 167906
Molecular Formular: C13H27N
Molecular Mass: 197.36018
Monoisotopic Mass: 197.21434987
SMILES and InChIs

SMILES:
CCC/C=C/N(CC(C)C)CC(C)C
Canonical SMILES:
CCC/C=C/N(CC(C)C)CC(C)C
InChI:
InChI=1S/C13H27N/c1-6-7-8-9-14(10-12(2)3)11-13(4)5/h8-9,12-13H,6-7,10-11H2,1-5H3/b9-8+
InChIKey:
IQQMZRVXHDWDGE-CMDGGOBGSA-N

Cite this record

CBID:167906 http://www.chembase.cn/molecule-167906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(2-methylpropyl)[(1E)-pent-1-en-1-yl]amine
IUPAC Traditional name
bis(2-methylpropyl)(1E)-pent-1-en-1-ylamine
Synonyms
N,N-Bis(2-methylpropyl)-1-penten-1-amine
1-(N,N-Diisobutylamino)-1-pentene
CAS Number
42298-81-7
PubChem SID
162262039
PubChem CID
14836297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D455205 external link Add to cart
PubChem 14836297 external link
Data Source Data ID Price
TRC
D455205 external link Add to cart Please log in.
Data Source Data ID
PubChem 14836297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.96556026  LogD (pH = 7.4) 1.3427299 
Log P 4.4592223  Molar Refractivity 66.0442 cm3
Polarizability 25.628462 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Colourless Oil expand Show data source
Boiling Point
97-100°C@5mm Hg expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D455205 external link
An interesting synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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