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436087-16-0 molecular structure
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(furan-2-ylmethyl)[1-(4-methylphenyl)but-3-en-1-yl]amine

ChemBase ID: 11609
Molecular Formular: C16H19NO
Molecular Mass: 241.32816
Monoisotopic Mass: 241.14666423
SMILES and InChIs

SMILES:
c1(occc1)CNC(c1ccc(cc1)C)CC=C
Canonical SMILES:
C=CCC(c1ccc(cc1)C)NCc1ccco1
InChI:
InChI=1S/C16H19NO/c1-3-5-16(14-9-7-13(2)8-10-14)17-12-15-6-4-11-18-15/h3-4,6-11,16-17H,1,5,12H2,2H3
InChIKey:
LCKYLXSRRAZZBQ-UHFFFAOYSA-N

Cite this record

CBID:11609 http://www.chembase.cn/molecule-11609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(furan-2-ylmethyl)[1-(4-methylphenyl)but-3-en-1-yl]amine
IUPAC Traditional name
(furan-2-ylmethyl)[1-(4-methylphenyl)but-3-en-1-yl]amine
Synonyms
Furan-2-ylmethyl-(1-p-tolyl-but-3-enyl)-amine
CAS Number
436087-16-0
MDL Number
MFCD03446183
PubChem SID
160974916
PubChem CID
3150629

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 3150629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4076748  LogD (pH = 7.4) 3.1419787 
Log P 3.9094138  Molar Refractivity 74.9386 cm3
Polarizability 29.079203 Å3 Polar Surface Area 25.17 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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