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72578-38-2 molecular structure
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2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile

ChemBase ID: 248520
Molecular Formular: C14H15N3O
Molecular Mass: 241.2884
Monoisotopic Mass: 241.12151212
SMILES and InChIs

SMILES:
c1(c(c(c(n1c1ccc(cc1)OC)C)C)C#N)N
Canonical SMILES:
COc1ccc(cc1)n1c(C)c(c(c1N)C#N)C
InChI:
InChI=1S/C14H15N3O/c1-9-10(2)17(14(16)13(9)8-15)11-4-6-12(18-3)7-5-11/h4-7H,16H2,1-3H3
InChIKey:
MLNPZDHYMKBHDQ-UHFFFAOYSA-N

Cite this record

CBID:248520 http://www.chembase.cn/molecule-248520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
2-amino-1-(4-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
Synonyms
2-amino-1-(4-methoxyphenyl)-4,5-dimethyl-1H-pyrrole-3-carbonitrile
CAS Number
72578-38-2
MDL Number
MFCD06655547
PubChem SID
164304430
PubChem CID
4962112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12874 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7652831  LogD (pH = 7.4) 1.7652998 
Log P 1.7653  Molar Refractivity 82.1398 cm3
Polarizability 27.32764 Å3 Polar Surface Area 63.97 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.153 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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