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1021062-16-7 molecular structure
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3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline

ChemBase ID: 259368
Molecular Formular: C13H17N3
Molecular Mass: 215.29418
Monoisotopic Mass: 215.14224756
SMILES and InChIs

SMILES:
n1(c(ncc1)C(C)C)Cc1cc(N)ccc1
Canonical SMILES:
Nc1cccc(c1)Cn1ccnc1C(C)C
InChI:
InChI=1S/C13H17N3/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
InChIKey:
UYMHKRACCGCPQJ-UHFFFAOYSA-N

Cite this record

CBID:259368 http://www.chembase.cn/molecule-259368.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
IUPAC Traditional name
3-[(2-isopropylimidazol-1-yl)methyl]aniline
Synonyms
3-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}aniline
3-[(2-isopropyl-1H-imidazol-1-yl)methyl]aniline
CAS Number
1021062-16-7
MDL Number
MFCD11149306
PubChem SID
164315278
PubChem CID
42951959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42951959 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

Physical Property Product Information Bioassay(PubChem)
Melting Point
88 - 90°C expand Show data source
Hydrophobicity(logP)
1.725 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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