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

C14H18N2O2 — CID 78942373

IUPAC4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C14H18N2O2/c15-10-12-3-5-14(6-4-12)18-9-8-16-7-1-2-13(16)11-17/h3-6,13,17H,1-2,7-9,11H2/t13-/m0/s1
InChIKeyHRHFMKTUUIVOPJ-ZDUSSCGKSA-N
MW246.31 g/mol
LogP1.39
Rot. Bonds5

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

4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 78942373) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID78942373
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C14H18N2O2/c15-10-12-3-5-14(6-4-12)18-9-8-16-7-1-2-13(16)11-17/h3-6,13,17H,1-2,7-9,11H2/t13-/m0/s1
InChIKeyHRHFMKTUUIVOPJ-ZDUSSCGKSA-N
XLogP1.39
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 113284475
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
[1-[2-(4-propoxyphenoxy)ethyl]piperidin-2-yl]methanol
CID 60684684
[1-[2-[4-(aminomethyl)phenoxy]ethyl]azepan-2-yl]methanol
CID 116634275
4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethoxy]benzenecarbothioamide
CID 61407004
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
[(2R)-1-[2-(3,5-dimethylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 62046348
[(2S)-1-(11-phenoxyundecyl)pyrrolidin-2-yl]methanol
CID 14517943
2-[2-[2-(hydroxymethyl)azepan-1-yl]ethoxy]benzonitrile
CID 116634750
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95315374
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
3-[1-[2-(4-methylphenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 55076411

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile (CID 78942373) is 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is N#Cc1ccc(OCCN2CCC[C@H]2CO)cc1.
What is the InChIKey of 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is HRHFMKTUUIVOPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-10-12-3-5-14(6-4-12)18-9-8-16-7-1-2-13(16)11-17/h3-6,13,17H,1-2,7-9,11H2/t13-/m0/s1.
What are the key properties of 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile?
4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 78942373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).