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56302-41-1 molecular structure
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4-(pyrrolidine-1-carbonyl)aniline

ChemBase ID: 21478
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
C(=O)(N1CCCC1)c1ccc(N)cc1
Canonical SMILES:
O=C(c1ccc(cc1)N)N1CCCC1
InChI:
InChI=1S/C11H14N2O/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8,12H2
InChIKey:
WDNQOCWBZBGFHU-UHFFFAOYSA-N

Cite this record

CBID:21478 http://www.chembase.cn/molecule-21478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyrrolidine-1-carbonyl)aniline
IUPAC Traditional name
4-(pyrrolidine-1-carbonyl)aniline
Synonyms
(4-Aminophenyl)(1-pyrrolidinyl)methanone
4-(pyrrolidin-1-ylcarbonyl)aniline
CAS Number
56302-41-1
MDL Number
MFCD02046794
PubChem SID
160984785
PubChem CID
577800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 577800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8447336  LogD (pH = 7.4) 0.8480671 
Log P 0.8481098  Molar Refractivity 57.1712 cm3
Polarizability 20.934376 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.524 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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