2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile

C16H22N2O2 — CID 110022624

IUPAC2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CN2CCC(C(C)O)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-12(9-17)20-16-5-3-14(4-6-16)10-18-8-7-15(11-18)13(2)19/h3-6,12-13,15,19H,7-8,10-11H2,1-2H3
InChIKeyXTGMPRQYBMWJST-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile

2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile (PubChem CID 110022624) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile
PubChem CID110022624
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(CN2CCC(C(C)O)C2)cc1
InChIInChI=1S/C16H22N2O2/c1-12(9-17)20-16-5-3-14(4-6-16)10-18-8-7-15(11-18)13(2)19/h3-6,12-13,15,19H,7-8,10-11H2,1-2H3
InChIKeyXTGMPRQYBMWJST-UHFFFAOYSA-N
XLogP2.18
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-[1-[[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 110019767
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]ethanol
CID 103657050
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
3-[2-fluoro-5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 115966719
2-bromo-4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-6-methoxyphenol
CID 110022595
4-propan-2-yl-1-[[4-(propan-2-yloxymethoxy)phenyl]methyl]piperidine
CID 171431363
4-[4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]phenyl]but-3-yn-1-ol
CID 106837442
1-[1-[[3-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanol
CID 111113680

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile (CID 110022624) is 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile is CC(C#N)Oc1ccc(CN2CCC(C(C)O)C2)cc1.
What is the InChIKey of 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile?
The InChIKey is XTGMPRQYBMWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(9-17)20-16-5-3-14(4-6-16)10-18-8-7-15(11-18)13(2)19/h3-6,12-13,15,19H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile?
2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 110022624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).