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1158735-97-7 molecular structure
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{1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl}methanol

ChemBase ID: 57554
Molecular Formular: C9H20N2O
Molecular Mass: 172.2679
Monoisotopic Mass: 172.15756327
SMILES and InChIs

SMILES:
C1CN(CC1CO)CCN(C)C
Canonical SMILES:
OCC1CCN(C1)CCN(C)C
InChI:
InChI=1S/C9H20N2O/c1-10(2)5-6-11-4-3-9(7-11)8-12/h9,12H,3-8H2,1-2H3
InChIKey:
BWFCUVKILVMKLR-UHFFFAOYSA-N

Cite this record

CBID:57554 http://www.chembase.cn/molecule-57554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl}methanol
IUPAC Traditional name
{1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl}methanol
Synonyms
{1-[2-(Dimethylamino)ethyl]pyrrolidin-3-yl}methanol
{1-[2-(dimethylamino)ethyl]-3-pyrrolidinyl}methanol
CAS Number
1158735-97-7
MDL Number
MFCD12198454
PubChem SID
162062317
PubChem CID
45791195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45791195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.429271  H Acceptors
H Donor LogD (pH = 5.5) -4.210393 
LogD (pH = 7.4) -2.739353  Log P -0.4155376 
Molar Refractivity 51.8497 cm3 Polarizability 20.25109 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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