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68155-76-0 molecular structure
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2-chloro-1-N,1-N-diethylbenzene-1,4-diamine

ChemBase ID: 47738
Molecular Formular: C10H15ClN2
Molecular Mass: 198.6925
Monoisotopic Mass: 198.09237617
SMILES and InChIs

SMILES:
c1(c(ccc(c1)N)N(CC)CC)Cl
Canonical SMILES:
CCN(c1ccc(cc1Cl)N)CC
InChI:
InChI=1S/C10H15ClN2/c1-3-13(4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4,12H2,1-2H3
InChIKey:
JLPRWBZGPHCRIH-UHFFFAOYSA-N

Cite this record

CBID:47738 http://www.chembase.cn/molecule-47738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-N,1-N-diethylbenzene-1,4-diamine
IUPAC Traditional name
2-chloro-1-N,1-N-diethylbenzene-1,4-diamine
Synonyms
2-Chloro-N~1~,N~1~-diethyl-1,4-benzenediamine
(4-amino-2-chlorophenyl)diethylamine
CAS Number
68155-76-0
MDL Number
MFCD00460501
PubChem SID
162052501
PubChem CID
109674

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 109674 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3845875  LogD (pH = 7.4) 2.5671148 
Log P 2.5700243  Molar Refractivity 59.489 cm3
Polarizability 21.837982 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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