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1211449-75-0 molecular structure
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3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline dihydrochloride

ChemBase ID: 55043
Molecular Formular: C13H19Cl2N3
Molecular Mass: 288.21606
Monoisotopic Mass: 287.09560298
SMILES and InChIs

SMILES:
n1(c(ncc1)C(C)C)Cc1cc(N)ccc1.Cl.Cl
Canonical SMILES:
Nc1cccc(c1)Cn1ccnc1C(C)C.Cl.Cl
InChI:
InChI=1S/C13H17N3.2ClH/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(14)8-11;;/h3-8,10H,9,14H2,1-2H3;2*1H
InChIKey:
ASCMEIMDCMKACT-UHFFFAOYSA-N

Cite this record

CBID:55043 http://www.chembase.cn/molecule-55043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline dihydrochloride
IUPAC Traditional name
3-[(2-isopropylimidazol-1-yl)methyl]aniline dihydrochloride
Synonyms
(3-((2-Isopropyl-1H-imidazol-1-yl)methyl)phenyl)amine dihydrochloride
{3-[(2-Isopropyl-1H-imidazol-1-yl)methyl]-phenyl}amine dihydrochloride
CAS Number
1211449-75-0
MDL Number
MFCD18205897
PubChem SID
162059806
PubChem CID
46786216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46786216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3449796  LogD (pH = 7.4) 2.192368 
Log P 2.340586  Molar Refractivity 66.8646 cm3
Polarizability 25.09444 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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