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1335041-66-1 molecular structure
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4-[3-(pyrrolidine-1-carbonyl)phenyl]aniline

ChemBase ID: 290859
Molecular Formular: C17H18N2O
Molecular Mass: 266.33762
Monoisotopic Mass: 266.14191321
SMILES and InChIs

SMILES:
O=C(c1cc(c2ccc(N)cc2)ccc1)N1CCCC1
Canonical SMILES:
Nc1ccc(cc1)c1cccc(c1)C(=O)N1CCCC1
InChI:
InChI=1S/C17H18N2O/c18-16-8-6-13(7-9-16)14-4-3-5-15(12-14)17(20)19-10-1-2-11-19/h3-9,12H,1-2,10-11,18H2
InChIKey:
JZIRHSUJCGBBPK-UHFFFAOYSA-N

Cite this record

CBID:290859 http://www.chembase.cn/molecule-290859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(pyrrolidine-1-carbonyl)phenyl]aniline
IUPAC Traditional name
4-[3-(pyrrolidine-1-carbonyl)phenyl]aniline
Synonyms
(4'-Amino-[1,1'-biphenyl]-3-yl)(pyrrolidin-1-yl)methanone
CAS Number
1335041-66-1
PubChem SID
180676390
PubChem CID
54759105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230265 Please log in.
Data Source Data ID
PubChem 54759105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4837303  LogD (pH = 7.4) 2.495187 
Log P 2.495335  Molar Refractivity 82.3074 cm3
Polarizability 31.927103 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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