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26163-58-6 molecular structure
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(1-benzyl-1H-imidazol-2-yl)methanamine

ChemBase ID: 24824
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1(c(ncc1)CN)Cc1ccccc1
Canonical SMILES:
NCc1nccn1Cc1ccccc1
InChI:
InChI=1S/C11H13N3/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9,12H2
InChIKey:
WAKASDKZDPCQPA-UHFFFAOYSA-N

Cite this record

CBID:24824 http://www.chembase.cn/molecule-24824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzyl-1H-imidazol-2-yl)methanamine
IUPAC Traditional name
(1-benzylimidazol-2-yl)methanamine
Synonyms
1-(1-benzyl-1H-imidazol-2-yl)methanamine
(1-benzyl-1H-imidazol-2-yl)methanamine
(1-Benzyl-1H-imidazol-2-yl)methylamine
CAS Number
26163-58-6
MDL Number
MFCD03086167
PubChem SID
160988131
PubChem CID
13478011

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13478011 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4343737  LogD (pH = 7.4) 0.21428652 
Log P 1.0018599  Molar Refractivity 56.3225 cm3
Polarizability 21.877861 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.457 expand Show data source
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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