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340025-61-8 molecular structure
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(furan-2-ylmethyl)[1-(4-methoxyphenyl)but-3-en-1-yl]amine

ChemBase ID: 11608
Molecular Formular: C16H19NO2
Molecular Mass: 257.32756
Monoisotopic Mass: 257.14157885
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(NCc1ccco1)CC=C)OC
Canonical SMILES:
C=CCC(c1ccc(cc1)OC)NCc1ccco1
InChI:
InChI=1S/C16H19NO2/c1-3-5-16(17-12-15-6-4-11-19-15)13-7-9-14(18-2)10-8-13/h3-4,6-11,16-17H,1,5,12H2,2H3
InChIKey:
KLECXMIWSBQFFU-UHFFFAOYSA-N

Cite this record

CBID:11608 http://www.chembase.cn/molecule-11608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(furan-2-ylmethyl)[1-(4-methoxyphenyl)but-3-en-1-yl]amine
IUPAC Traditional name
(furan-2-ylmethyl)[1-(4-methoxyphenyl)but-3-en-1-yl]amine
Synonyms
Furan-2-ylmethyl-[1-(4-methoxy-phenyl)-but-3-enyl]-amine
CAS Number
340025-61-8
MDL Number
MFCD03446182
PubChem SID
160974915
PubChem CID
3150628

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 3150628 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8369071  LogD (pH = 7.4) 2.5677822 
Log P 3.2383213  Molar Refractivity 76.3606 cm3
Polarizability 29.802362 Å3 Polar Surface Area 34.4 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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