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148-71-0 molecular structure
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1-N,1-N-diethyl-3-methylbenzene-1,4-diamine

ChemBase ID: 47865
Molecular Formular: C11H18N2
Molecular Mass: 178.27402
Monoisotopic Mass: 178.14699859
SMILES and InChIs

SMILES:
c1(cc(c(cc1)N)C)N(CC)CC
Canonical SMILES:
CCN(c1ccc(c(c1)C)N)CC
InChI:
InChI=1S/C11H18N2/c1-4-13(5-2)10-6-7-11(12)9(3)8-10/h6-8H,4-5,12H2,1-3H3
InChIKey:
XBTWVJKPQPQTDW-UHFFFAOYSA-N

Cite this record

CBID:47865 http://www.chembase.cn/molecule-47865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-diethyl-3-methylbenzene-1,4-diamine
IUPAC Traditional name
1-N,1-N-diethyl-3-methylbenzene-1,4-diamine
Synonyms
N-4,N-4-Diethyl-2-methyl-1,4-benzenediamine
CAS Number
148-71-0
MDL Number
MFCD00137576
PubChem SID
162052628
PubChem CID
67364

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 67364 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.35864913  LogD (pH = 7.4) 2.0216608 
Log P 2.479401  Molar Refractivity 59.7254 cm3
Polarizability 21.762386 Å3 Polar Surface Area 29.26 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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