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MFCD09035172 molecular structure
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3-[2-(pyrrolidin-1-yl)ethoxy]aniline

ChemBase ID: 270717
Molecular Formular: C12H18N2O
Molecular Mass: 206.28412
Monoisotopic Mass: 206.14191321
SMILES and InChIs

SMILES:
N1(CCOc2cc(N)ccc2)CCCC1
Canonical SMILES:
Nc1cccc(c1)OCCN1CCCC1
InChI:
InChI=1S/C12H18N2O/c13-11-4-3-5-12(10-11)15-9-8-14-6-1-2-7-14/h3-5,10H,1-2,6-9,13H2
InChIKey:
YJDXLUSVVAGFFS-UHFFFAOYSA-N

Cite this record

CBID:270717 http://www.chembase.cn/molecule-270717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(pyrrolidin-1-yl)ethoxy]aniline
IUPAC Traditional name
3-[2-(pyrrolidin-1-yl)ethoxy]aniline
Synonyms
3-[2-(pyrrolidin-1-yl)ethoxy]aniline
MDL Number
MFCD09035172
PubChem SID
164326627
PubChem CID
21941696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69784 external link Add to cart Please log in.
Data Source Data ID
PubChem 21941696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.826893  LogD (pH = 7.4) -0.2553662 
Log P 1.4110906  Molar Refractivity 62.7817 cm3
Polarizability 23.998371 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.778 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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