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3171-46-8 molecular structure
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3,5-dimethylbenzene-1,2-diamine

ChemBase ID: 24324
Molecular Formular: C8H12N2
Molecular Mass: 136.19428
Monoisotopic Mass: 136.10004839
SMILES and InChIs

SMILES:
c1(c(cc(cc1C)C)N)N
Canonical SMILES:
Cc1cc(C)c(c(c1)N)N
InChI:
InChI=1S/C8H12N2/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,9-10H2,1-2H3
InChIKey:
DMEPVFSJYHJGCD-UHFFFAOYSA-N

Cite this record

CBID:24324 http://www.chembase.cn/molecule-24324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzene-1,2-diamine
IUPAC Traditional name
3,5-dimethylbenzene-1,2-diamine
Synonyms
(2-amino-3,5-dimethylphenyl)amine
3,5-Dimethyl-1,2-benzenediamine
CAS Number
3171-46-8
MDL Number
MFCD00972722
PubChem SID
160987631
PubChem CID
3613321

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3613321 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2163612  LogD (pH = 7.4) 1.3403989 
Log P 1.3422366  Molar Refractivity 45.5412 cm3
Polarizability 16.146957 Å3 Polar Surface Area 52.04 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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