3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile

C16H22N2O2 — CID 170958114

IUPAC3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CC(C)N(CC(O)c2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O2/c1-12-6-14(11-20-2)9-18(12)10-16(19)15-5-3-4-13(7-15)8-17/h3-5,7,12,14,16,19H,6,9-11H2,1-2H3
InChIKeyOOFAZPSECBEAEW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.95
Rot. Bonds5

About 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile

3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile (PubChem CID 170958114) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
PubChem CID170958114
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile
SMILESCOCC1CC(C)N(CC(O)c2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2O2/c1-12-6-14(11-20-2)9-18(12)10-16(19)15-5-3-4-13(7-15)8-17/h3-5,7,12,14,16,19H,6,9-11H2,1-2H3
InChIKeyOOFAZPSECBEAEW-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
2-[5-(aminomethyl)-2-methylpiperidin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 81134628
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
4-[1-hydroxy-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]benzonitrile
CID 64599116
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149
4-[1-hydroxy-2-[4-(methoxymethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63971727
3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
CID 115481188
3-(5,5,5-trifluoro-1-hydroxypentyl)benzonitrile
CID 115515722
3-[(1R)-1-hydroxy-2-[(3S,4S)-3-methyl-4-[(6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidin-1-yl]ethyl]benzonitrile
CID 172620678
3-[1-hydroxy-2-(5-methylmorpholin-3-yl)ethyl]benzonitrile
CID 116685719
1-(3-methoxyphenyl)-2-[(2S)-2-methylpiperazin-1-yl]ethanol
CID 82755808

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile (CID 170958114) is 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile is COCC1CC(C)N(CC(O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
The InChIKey is OOFAZPSECBEAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-14(11-20-2)9-18(12)10-16(19)15-5-3-4-13(7-15)8-17/h3-5,7,12,14,16,19H,6,9-11H2,1-2H3.
What are the key properties of 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile?
3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 170958114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).