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772311-98-5 molecular structure
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4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline

ChemBase ID: 30826
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
n1(c(ncc1)C)Cc1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)Cn1ccnc1C
InChI:
InChI=1S/C11H13N3/c1-9-13-6-7-14(9)8-10-2-4-11(12)5-3-10/h2-7H,8,12H2,1H3
InChIKey:
KWSBIEFIWQOXTF-UHFFFAOYSA-N

Cite this record

CBID:30826 http://www.chembase.cn/molecule-30826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline
IUPAC Traditional name
4-[(2-methylimidazol-1-yl)methyl]aniline
Synonyms
4-[(2-methyl-1H-imidazol-1-yl)methyl]aniline
4-(2-Methylimidazol-1-ylmethyl)phenylamine
4-(2-Methyl-imidazol-1-ylmethyl)-phenylamine
CAS Number
772311-98-5
MDL Number
MFCD06797794
PubChem SID
160994133
PubChem CID
9990004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.029330794  LogD (pH = 7.4) 0.8656505 
Log P 1.0970638  Molar Refractivity 57.6632 cm3
Polarizability 21.40481 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)
Melting Point
159 - 161°C expand Show data source
Hydrophobicity(logP)
0.547 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
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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