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1033772-47-2 molecular structure
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nickel(2+) ion 2-(dimethylamino)-N-[2-(dimethylamino)phenyl]anilinide chloride

ChemBase ID: 161990
Molecular Formular: C16H20ClN3Ni
Molecular Mass: 348.4965
Monoisotopic Mass: 347.06991824
SMILES and InChIs

SMILES:
c1c(c(ccc1)N(C)C)[N-]c1ccccc1N(C)C.[Ni+2].[Cl-]
Canonical SMILES:
CN(c1ccccc1[N-]c1ccccc1N(C)C)C.[Cl-].[Ni+2]
InChI:
InChI=1S/C16H20N3.ClH.Ni/c1-18(2)15-11-7-5-9-13(15)17-14-10-6-8-12-16(14)19(3)4;;/h5-12H,1-4H3;1H;/q-1;;+2/p-1
InChIKey:
IRLHVNUEEKJBEL-UHFFFAOYSA-M

Cite this record

CBID:161990 http://www.chembase.cn/molecule-161990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nickel(2+) ion 2-(dimethylamino)-N-[2-(dimethylamino)phenyl]anilinide chloride
IUPAC Traditional name
nickel(2+) ion 2-(dimethylamino)-N-[2-(dimethylamino)phenyl]anilinide chloride
Synonyms
(SP-4-3)-Chloro[N2-[2-(dimethylamino-κN)phenyl]-N1,N1-dimethyl-1,2-benzenediaminato-κN1,κN2]nickel
Bis[(2-dimethylamino)phenyl]amine Nickel(II) Chloride
CAS Number
1033772-47-2
PubChem SID
162256125
PubChem CID
71313946

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B429765 external link Add to cart
PubChem 71313946 external link
Data Source Data ID Price
TRC
B429765 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.605888  H Acceptors
H Donor LogD (pH = 5.5) 3.6041076 
LogD (pH = 7.4) 3.6289363  Log P 3.6292593 
Molar Refractivity 81.156 cm3 Polarizability 30.48566 Å3
Polar Surface Area 15.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B429765 external link
Bis[(2-dimethylamino)phenyl]amine Nickel(II) Chloride is a new pincer-type bis(amido)amine (NN2) ligand. The Ni(II) alkyl complexes react cleanly with alkyl halides including chlorides to form C-C coupled products and Ni(II) halides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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