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MFCD09040730 molecular structure
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{2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine

ChemBase ID: 270521
Molecular Formular: C17H17N3
Molecular Mass: 263.33698
Monoisotopic Mass: 263.14224756
SMILES and InChIs

SMILES:
n1cn(cc1)Cc1ccc(c2c(CN)cccc2)cc1
Canonical SMILES:
NCc1ccccc1c1ccc(cc1)Cn1ccnc1
InChI:
InChI=1S/C17H17N3/c18-11-16-3-1-2-4-17(16)15-7-5-14(6-8-15)12-20-10-9-19-13-20/h1-10,13H,11-12,18H2
InChIKey:
XPAVXOWMUTZOFW-UHFFFAOYSA-N

Cite this record

CBID:270521 http://www.chembase.cn/molecule-270521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine
IUPAC Traditional name
{2-[4-(imidazol-1-ylmethyl)phenyl]phenyl}methanamine
Synonyms
{2-[4-(1H-imidazol-1-ylmethyl)phenyl]phenyl}methanamine
MDL Number
MFCD09040730
PubChem SID
164326431
PubChem CID
16228777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69441 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9550629  LogD (pH = 7.4) 0.3056552 
Log P 2.5759187  Molar Refractivity 82.1317 cm3
Polarizability 32.92801 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.045 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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