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94-92-8 molecular structure
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2-methyl-N-{2-[(2-methylphenyl)amino]ethyl}aniline

ChemBase ID: 295996
Molecular Formular: C16H20N2
Molecular Mass: 240.3434
Monoisotopic Mass: 240.16264865
SMILES and InChIs

SMILES:
Cc1ccccc1NCCNc1ccccc1C
Canonical SMILES:
Cc1ccccc1NCCNc1ccccc1C
InChI:
InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3
InChIKey:
ZQMPWXFHAUDENN-UHFFFAOYSA-N

Cite this record

CBID:295996 http://www.chembase.cn/molecule-295996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-{2-[(2-methylphenyl)amino]ethyl}aniline
IUPAC Traditional name
2-methyl-N-{2-[(2-methylphenyl)amino]ethyl}aniline
Synonyms
N,N'-Di(o-tolyl)ethylenediamine
N,N'-二邻甲苯基乙二胺
CAS Number
94-92-8
EC Number
202-375-8
MDL Number
MFCD00048073
PubChem SID
180681527
PubChem CID
66759

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 66759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6549435  LogD (pH = 7.4) 3.7460728 
Log P 3.7473657  Molar Refractivity 80.617 cm3
Polarizability 29.475344 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-73°C expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P361-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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