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105293-89-8 molecular structure
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1-N,1-N-dipropylbenzene-1,4-diamine

ChemBase ID: 47771
Molecular Formular: C12H20N2
Molecular Mass: 192.3006
Monoisotopic Mass: 192.16264865
SMILES and InChIs

SMILES:
c1(N(CCC)CCC)ccc(N)cc1
Canonical SMILES:
CCCN(c1ccc(cc1)N)CCC
InChI:
InChI=1S/C12H20N2/c1-3-9-14(10-4-2)12-7-5-11(13)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3
InChIKey:
UOWYGPTYSRURDP-UHFFFAOYSA-N

Cite this record

CBID:47771 http://www.chembase.cn/molecule-47771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-dipropylbenzene-1,4-diamine
IUPAC Traditional name
1-N,1-N-dipropylbenzene-1,4-diamine
Synonyms
N-1-,N-1-Dipropyl-1,4-benzenediamine
CAS Number
105293-89-8
MDL Number
MFCD09044836
PubChem SID
162052534
PubChem CID
10219779

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 10219779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.76263785  LogD (pH = 7.4) 2.4504418 
Log P 3.0110245  Molar Refractivity 63.7322 cm3
Polarizability 23.689026 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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