ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile

C17H28N2O — CID 142930335

IUPACethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
SMILESCC.COC.N#Cc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C13H16N2.C2H6O.C2H6/c14-11-13-5-3-4-12(10-13)6-9-15-7-1-2-8-15;1-3-2;1-2/h3-5,10H,1-2,6-9H2;1-2H3;1-2H3
InChIKeySEXZSWUXFVXAEM-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.49
Rot. Bonds3

About ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile

ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile (PubChem CID 142930335) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile.

Molecular Properties

Compound Nameethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
PubChem CID142930335
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Nameethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile
SMILESCC.COC.N#Cc1cccc(CCN2CCCC2)c1
InChIInChI=1S/C13H16N2.C2H6O.C2H6/c14-11-13-5-3-4-12(10-13)6-9-15-7-1-2-8-15;1-3-2;1-2/h3-5,10H,1-2,6-9H2;1-2H3;1-2H3
InChIKeySEXZSWUXFVXAEM-UHFFFAOYSA-N
XLogP3.49
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
3-(3-morpholin-4-ylpropyl)benzonitrile
CID 86190356
3-[(3-piperidin-1-ylpropylamino)methyl]benzonitrile
CID 28657390
3-propylbenzonitrile
CID 18415311
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[2-(12-ethyl-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecan-8-yl)ethyl]benzonitrile
CID 118560949
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
3-but-3-ynylbenzonitrile
CID 54192305
3-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]propoxy]benzonitrile
CID 63207415
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
3-(2-hydroxyethyl)benzonitrile
CID 14926727

Frequently Asked Questions

What is the IUPAC name of ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile?
The IUPAC name of ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile (CID 142930335) is ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile.
What is the SMILES notation for ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile?
The canonical SMILES for ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile is CC.COC.N#Cc1cccc(CCN2CCCC2)c1.
What is the InChIKey of ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile?
The InChIKey is SEXZSWUXFVXAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C2H6O.C2H6/c14-11-13-5-3-4-12(10-13)6-9-15-7-1-2-8-15;1-3-2;1-2/h3-5,10H,1-2,6-9H2;1-2H3;1-2H3.
What are the key properties of ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile?
ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile has a molecular weight of 276.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxymethane;3-(2-pyrrolidin-1-ylethyl)benzonitrile is sourced from PubChem (CID 142930335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).