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65113-25-9 molecular structure
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[4-(1H-imidazol-1-yl)phenyl]methanamine

ChemBase ID: 29691
Molecular Formular: C10H11N3
Molecular Mass: 173.21444
Monoisotopic Mass: 173.09529737
SMILES and InChIs

SMILES:
NCc1ccc(cc1)n1cncc1
Canonical SMILES:
NCc1ccc(cc1)n1cncc1
InChI:
InChI=1S/C10H11N3/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7,11H2
InChIKey:
MACCCEHTOQDLIP-UHFFFAOYSA-N

Cite this record

CBID:29691 http://www.chembase.cn/molecule-29691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(1H-imidazol-1-yl)phenyl]methanamine
IUPAC Traditional name
[4-(imidazol-1-yl)phenyl]methanamine
Synonyms
4-(Imidazol-1-yl)benzylamine
[4-(1H-imidazol-1-yl)phenyl]methanamine
1-(4-(1h-imidazol-1-yl)phenyl)methanamine
1-[4-(1H-Imidazol-1-yl)phenyl]methanamine
[4-(1H-Imidazol-1-yl)phenyl]methylamine
4-(1H-Imidazol-1-yl)benzylamine
CAS Number
65113-25-9
MDL Number
MFCD06213154
PubChem SID
160992998
PubChem CID
14739888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6050422  LogD (pH = 7.4) -1.3025378 
Log P 0.86217874  Molar Refractivity 62.4798 cm3
Polarizability 20.815208 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
71 - 73°C expand Show data source
Hydrophobicity(logP)
1.032 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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