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50691-34-4 molecular structure
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2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole

ChemBase ID: 232165
Molecular Formular: C14H17N
Molecular Mass: 199.29148
Monoisotopic Mass: 199.13609955
SMILES and InChIs

SMILES:
n1(c(ccc1C)C)CCc1ccccc1
Canonical SMILES:
Cc1ccc(n1CCc1ccccc1)C
InChI:
InChI=1S/C14H17N/c1-12-8-9-13(2)15(12)11-10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
InChIKey:
PLDQUNMUOIQIEP-UHFFFAOYSA-N

Cite this record

CBID:232165 http://www.chembase.cn/molecule-232165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole
IUPAC Traditional name
2,5-dimethyl-1-(2-phenylethyl)pyrrole
Synonyms
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CAS Number
50691-34-4
MDL Number
MFCD04606907
PubChem SID
164288075
PubChem CID
2442134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06340 external link Add to cart Please log in.
Data Source Data ID
PubChem 2442134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.689063  LogD (pH = 7.4) 3.689063 
Log P 3.689063  Molar Refractivity 65.3805 cm3
Polarizability 24.741665 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.309 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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