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162103816 molecular structure
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(3E)-4-phenylbut-3-en-2-amine hydrochloride

ChemBase ID: 71601
Molecular Formular: C10H14ClN
Molecular Mass: 183.67786
Monoisotopic Mass: 183.08147713
SMILES and InChIs

SMILES:
C(=C\C(N)C)/c1ccccc1.Cl
Canonical SMILES:
CC(/C=C/c1ccccc1)N.Cl
InChI:
InChI=1S/C10H13N.ClH/c1-9(11)7-8-10-5-3-2-4-6-10;/h2-9H,11H2,1H3;1H/b8-7+;
InChIKey:
UQXGWXBOCHZJLH-USRGLUTNSA-N

Cite this record

CBID:71601 http://www.chembase.cn/molecule-71601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-4-phenylbut-3-en-2-amine hydrochloride
IUPAC Traditional name
(3E)-4-phenylbut-3-en-2-amine hydrochloride
Synonyms
[(2E)-1-Methyl-3-phenylprop-2-en-1-yl]amine hydrochloride
PubChem SID
162103816
PubChem CID
71299917

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 71299917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.87989277  LogD (pH = 7.4) -0.114504635 
Log P 2.125505  Molar Refractivity 49.2688 cm3
Polarizability 19.145374 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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