2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile

C20H22N2O — CID 67085837

IUPAC2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
SMILESCc1ccc(Oc2ccc(N3CCCC3CC#N)cc2)c(C)c1
InChIInChI=1S/C20H22N2O/c1-15-5-10-20(16(2)14-15)23-19-8-6-18(7-9-19)22-13-3-4-17(22)11-12-21/h5-10,14,17H,3-4,11,13H2,1-2H3
InChIKeyARPGMPZEMUHHTL-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.98
Rot. Bonds4

About 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile

2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile (PubChem CID 67085837) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
PubChem CID67085837
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
SMILESCc1ccc(Oc2ccc(N3CCCC3CC#N)cc2)c(C)c1
InChIInChI=1S/C20H22N2O/c1-15-5-10-20(16(2)14-15)23-19-8-6-18(7-9-19)22-13-3-4-17(22)11-12-21/h5-10,14,17H,3-4,11,13H2,1-2H3
InChIKeyARPGMPZEMUHHTL-UHFFFAOYSA-N
XLogP4.98
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

carbon monoxide;2,4-dimethyl-1-(4-methylphenoxy)benzene
CID 91264614
2-[1-(3-chloro-4-fluorophenyl)piperidin-2-yl]acetonitrile
CID 117028211
2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085740
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
2-[(2S)-1-[3-[(2-chlorophenyl)methoxy]phenyl]pyrrolidin-2-yl]acetonitrile
CID 67085980
2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
CID 79686326
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
2-[(2S)-1-[4-[3-(2-fluoro-5-methylphenyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218614
[1-[4-(3-bromo-2-methylphenoxy)phenyl]pyrrolidin-2-yl]methyl methanesulfonate
CID 87262812
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
2-[1-(4-methoxyphenyl)pyrrolidin-2-yl]ethanol
CID 117028550

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile (CID 67085837) is 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile is Cc1ccc(Oc2ccc(N3CCCC3CC#N)cc2)c(C)c1.
What is the InChIKey of 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
The InChIKey is ARPGMPZEMUHHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-15-5-10-20(16(2)14-15)23-19-8-6-18(7-9-19)22-13-3-4-17(22)11-12-21/h5-10,14,17H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile?
2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile has a molecular weight of 306.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,4-dimethylphenoxy)phenyl]pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 67085837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).