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4626-58-8 molecular structure
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benzyl(but-2-yn-1-yl)amine

ChemBase ID: 10984
Molecular Formular: C11H13N
Molecular Mass: 159.22762
Monoisotopic Mass: 159.10479942
SMILES and InChIs

SMILES:
C(#CC)CNCc1ccccc1
Canonical SMILES:
CC#CCNCc1ccccc1
InChI:
InChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1H3
InChIKey:
BHHGWNJOOFCIGJ-UHFFFAOYSA-N

Cite this record

CBID:10984 http://www.chembase.cn/molecule-10984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(but-2-yn-1-yl)amine
IUPAC Traditional name
benzyl(but-2-yn-1-yl)amine
Synonyms
Benzylbut-2-ynylamine
CAS Number
4626-58-8
MDL Number
MFCD00995889
PubChem SID
160974291
PubChem CID
3103787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3103787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.22845604  LogD (pH = 7.4) 1.4354187 
Log P 2.5961077  Molar Refractivity 52.387 cm3
Polarizability 20.02675 Å3 Polar Surface Area 12.03 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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