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119-95-9 molecular structure
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3-[(2-hydroxyethyl)(3-methylphenyl)amino]propanenitrile

ChemBase ID: 59382
Molecular Formular: C12H16N2O
Molecular Mass: 204.26824
Monoisotopic Mass: 204.12626314
SMILES and InChIs

SMILES:
c1cc(cc(c1)N(CCC#N)CCO)C
Canonical SMILES:
OCCN(c1cccc(c1)C)CCC#N
InChI:
InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
InChIKey:
OSNNWHRYDJYFJL-UHFFFAOYSA-N

Cite this record

CBID:59382 http://www.chembase.cn/molecule-59382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-hydroxyethyl)(3-methylphenyl)amino]propanenitrile
IUPAC Traditional name
3-[(2-hydroxyethyl)(3-methylphenyl)amino]propanenitrile
Synonyms
3-((2-Hydroxyethyl)(m-tolyl)amino)propanenitrile
N-CYANOETHYL-N-HYDROXYETHYL-m-TOLUIDINE
3-[(2-Hydroxyethyl)(3-methylphenyl)amino]-propanenitrile
CAS Number
119-95-9
MDL Number
MFCD00045976
PubChem SID
162064145
PubChem CID
67077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 67077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.579181  H Acceptors
H Donor LogD (pH = 5.5) 1.677207 
LogD (pH = 7.4) 1.6775496  Log P 1.677554 
Molar Refractivity 61.5834 cm3 Polarizability 22.899988 Å3
Polar Surface Area 47.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213928 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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