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436088-82-3 molecular structure
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[1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine

ChemBase ID: 11604
Molecular Formular: C16H19NO
Molecular Mass: 241.32816
Monoisotopic Mass: 241.14666423
SMILES and InChIs

SMILES:
c1cc(oc1)C(NCCc1ccccc1)CC=C
Canonical SMILES:
C=CCC(c1ccco1)NCCc1ccccc1
InChI:
InChI=1S/C16H19NO/c1-2-7-15(16-10-6-13-18-16)17-12-11-14-8-4-3-5-9-14/h2-6,8-10,13,15,17H,1,7,11-12H2
InChIKey:
DENSQFIUVKVMOD-UHFFFAOYSA-N

Cite this record

CBID:11604 http://www.chembase.cn/molecule-11604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine
IUPAC Traditional name
[1-(furan-2-yl)but-3-en-1-yl](2-phenylethyl)amine
Synonyms
(1-Furan-2-yl-but-3-enyl)-phenethyl-amine
CAS Number
436088-82-3
MDL Number
MFCD03110578
PubChem SID
160974911
PubChem CID
3150624

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 3150624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.71485645  LogD (pH = 7.4) 2.2727525 
Log P 3.6846538  Molar Refractivity 74.6524 cm3
Polarizability 29.082506 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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