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2359-53-7 molecular structure
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1-N,1-N,3-trimethylbenzene-1,4-diamine

ChemBase ID: 47863
Molecular Formular: C9H14N2
Molecular Mass: 150.22086
Monoisotopic Mass: 150.11569846
SMILES and InChIs

SMILES:
c1(cc(c(cc1)N)C)N(C)C
Canonical SMILES:
CN(c1ccc(c(c1)C)N)C
InChI:
InChI=1S/C9H14N2/c1-7-6-8(11(2)3)4-5-9(7)10/h4-6H,10H2,1-3H3
InChIKey:
POKISONDDBRXBK-UHFFFAOYSA-N

Cite this record

CBID:47863 http://www.chembase.cn/molecule-47863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N,3-trimethylbenzene-1,4-diamine
IUPAC Traditional name
1-N,1-N,3-trimethylbenzene-1,4-diamine
Synonyms
(N-4,N-4,2-Trimethyl)-1,4-benzenediamine
N-(4-amino-3-methylphenyl)-N,N-dimethylamine
CAS Number
2359-53-7
MDL Number
MFCD09965937
PubChem SID
162052626
PubChem CID
9815228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9815228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.39088914  LogD (pH = 7.4) 1.6538556 
Log P 1.7657851  Molar Refractivity 50.2282 cm3
Polarizability 18.070229 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.529 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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