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883542-41-4 molecular structure
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methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

ChemBase ID: 18624
Molecular Formular: C7H13N3
Molecular Mass: 139.19822
Monoisotopic Mass: 139.11094743
SMILES and InChIs

SMILES:
n1(c(ncc1)C)CCNC
Canonical SMILES:
CNCCn1ccnc1C
InChI:
InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-3-8-2/h4,6,8H,3,5H2,1-2H3
InChIKey:
PJPVGDRFDSHWPJ-UHFFFAOYSA-N

Cite this record

CBID:18624 http://www.chembase.cn/molecule-18624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
IUPAC Traditional name
methyl[2-(2-methylimidazol-1-yl)ethyl]amine
Synonyms
N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine
Methyl-[2-(2-methyl-imidazol-1-yl)-ethyl]-amine
CAS Number
883542-41-4
MDL Number
MFCD08144079
PubChem SID
160981931
PubChem CID
6483895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6483895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.314344  LogD (pH = 7.4) -2.754041 
Log P -0.16288683  Molar Refractivity 41.0746 cm3
Polarizability 15.87437 Å3 Polar Surface Area 29.85 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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