1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

C15H20N2O — CID 117017225

IUPAC1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCOc1ccc(C)cc1N1CCC(C#N)C1(C)C
InChIInChI=1S/C15H20N2O/c1-11-5-6-14(18-4)13(9-11)17-8-7-12(10-16)15(17,2)3/h5-6,9,12H,7-8H2,1-4H3
InChIKeyNBTUDRBJWLLCSZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.13
Rot. Bonds2

About 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117017225) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
PubChem CID117017225
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCOc1ccc(C)cc1N1CCC(C#N)C1(C)C
InChIInChI=1S/C15H20N2O/c1-11-5-6-14(18-4)13(9-11)17-8-7-12(10-16)15(17,2)3/h5-6,9,12H,7-8H2,1-4H3
InChIKeyNBTUDRBJWLLCSZ-UHFFFAOYSA-N
XLogP3.13
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N,2,2-trimethylpiperidin-3-amine
CID 117019321
2,2-dimethyl-1-(4-methylphenyl)piperidine-3-carbonitrile
CID 117019367
3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
CID 117013000
1-(2-methoxy-5-methylphenyl)-5,5-dimethylpyrrolidine-3-carboxylic acid
CID 117018427
1-(2-methoxy-5-methylphenyl)-4-methylpiperidine-4-carboxylic acid
CID 117011695
1-(2-methoxy-5-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025206
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
1-(2-methoxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 43119027
(2S)-1-(2-methoxy-5-methylphenyl)-N,N-dimethylpyrrolidin-2-amine
CID 59886832
1-(2-methoxy-5-methylphenyl)-3,3-dimethylpiperazine
CID 64926759
1-(2-methoxy-5-methylphenyl)-7-methyl-1,4-diazepane
CID 82290876

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (CID 117017225) is 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is COc1ccc(C)cc1N1CCC(C#N)C1(C)C.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is NBTUDRBJWLLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-5-6-14(18-4)13(9-11)17-8-7-12(10-16)15(17,2)3/h5-6,9,12H,7-8H2,1-4H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117017225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).