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1488-20-6 molecular structure
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3-[(2-phenylethyl)amino]propanenitrile

ChemBase ID: 54834
Molecular Formular: C11H14N2
Molecular Mass: 174.24226
Monoisotopic Mass: 174.11569846
SMILES and InChIs

SMILES:
c1cccc(c1)CCNCCC#N
Canonical SMILES:
N#CCCNCCc1ccccc1
InChI:
InChI=1S/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2
InChIKey:
LVHAIJJWSYXSLW-UHFFFAOYSA-N

Cite this record

CBID:54834 http://www.chembase.cn/molecule-54834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-phenylethyl)amino]propanenitrile
IUPAC Traditional name
3-[(2-phenylethyl)amino]propanenitrile
Synonyms
3-[(2-Phenylethyl)amino]propanenitrile
CAS Number
1488-20-6
MDL Number
MFCD01475816
PubChem SID
162059597
PubChem CID
3155309

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 3155309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6593756  LogD (pH = 7.4) 1.0503613 
Log P 1.5932008  Molar Refractivity 53.8243 cm3
Polarizability 20.850052 Å3 Polar Surface Area 35.82 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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