2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile

C17H24N2O — CID 115688495

IUPAC2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCC(C)C1CCN(CCOc2ccc(CC#N)cc2)C1
InChIInChI=1S/C17H24N2O/c1-14(2)16-8-10-19(13-16)11-12-20-17-5-3-15(4-6-17)7-9-18/h3-6,14,16H,7-8,10-13H2,1-2H3
InChIKeyXMPWFXDGRDFATP-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.11
Rot. Bonds6

About 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile

2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile (PubChem CID 115688495) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
PubChem CID115688495
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile
SMILESCC(C)C1CCN(CCOc2ccc(CC#N)cc2)C1
InChIInChI=1S/C17H24N2O/c1-14(2)16-8-10-19(13-16)11-12-20-17-5-3-15(4-6-17)7-9-18/h3-6,14,16H,7-8,10-13H2,1-2H3
InChIKeyXMPWFXDGRDFATP-UHFFFAOYSA-N
XLogP3.11
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 43288567
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
2-[4-[2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]phenyl]acetonitrile
CID 60584902
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
2-[4-[2-(1,4-thiazepan-4-yl)ethoxy]phenyl]acetonitrile
CID 61419077
2-[4-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 62928760
2-[4-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]phenyl]acetonitrile
CID 114593266
2-[4-[2-(3-ethylmorpholin-4-yl)ethoxy]phenyl]acetonitrile
CID 43613148
(3S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119933726
2-[4-[2-(4-methyl-2,6-dioxopiperidin-1-yl)ethoxy]phenyl]acetonitrile
CID 79497204
2-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile (CID 115688495) is 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile is CC(C)C1CCN(CCOc2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile?
The InChIKey is XMPWFXDGRDFATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14(2)16-8-10-19(13-16)11-12-20-17-5-3-15(4-6-17)7-9-18/h3-6,14,16H,7-8,10-13H2,1-2H3.
What are the key properties of 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile?
2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-propan-2-ylpyrrolidin-1-yl)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 115688495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).