4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

C16H22N2O2 — CID 124621592

IUPAC4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCC[C@@]1(CO)CCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-2-16(13-19)8-3-9-18(16)10-11-20-15-6-4-14(12-17)5-7-15/h4-7,19H,2-3,8-11,13H2,1H3/t16-/m0/s1
InChIKeyHFDONIDFMBUPOP-INIZCTEOSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds6

About 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile

4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 124621592) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID124621592
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCC[C@@]1(CO)CCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-2-16(13-19)8-3-9-18(16)10-11-20-15-6-4-14(12-17)5-7-15/h4-7,19H,2-3,8-11,13H2,1H3/t16-/m0/s1
InChIKeyHFDONIDFMBUPOP-INIZCTEOSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531
4-[4-[2-(2,2-dimethylpyrrolidin-1-yl)ethoxy]phenyl]but-3-yn-1-ol
CID 63217419
(3R)-1-[2-(4-cyanophenoxy)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129486676
4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
2,2-diethyl-1-(2-phenoxyethyl)piperazine
CID 64846196
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
[1-ethyl-2-(methoxymethyl)pyrrolidin-2-yl]methanol
CID 178025397
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 124621592) is 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is CC[C@@]1(CO)CCCN1CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is HFDONIDFMBUPOP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-16(13-19)8-3-9-18(16)10-11-20-15-6-4-14(12-17)5-7-15/h4-7,19H,2-3,8-11,13H2,1H3/t16-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 124621592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).