2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile

C14H18N2O2 — CID 12827590

IUPAC2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCN2C)cc1OC
InChIInChI=1S/C14H18N2O2/c1-16-8-4-7-14(16,10-15)11-5-6-12(17-2)13(9-11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyUZXHWNKGGAOXHW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.15
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile

2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile (PubChem CID 12827590) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
PubChem CID12827590
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CCCN2C)cc1OC
InChIInChI=1S/C14H18N2O2/c1-16-8-4-7-14(16,10-15)11-5-6-12(17-2)13(9-11)18-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyUZXHWNKGGAOXHW-UHFFFAOYSA-N
XLogP2.15
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842265
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
CID 65003162
(2S)-2-(3,4-dimethoxyphenyl)-1-methyl-2-phenylpiperidine
CID 175936689
1-(3,4-dimethoxyphenyl)-4-hydroxycyclohexane-1,4-dicarbonitrile
CID 3757105
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,2'-pyrrolidine]
CID 171567378
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
CID 82085511
7-(3,4-dimethoxyphenyl)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
CID 10041984
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile (CID 12827590) is 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile is COc1ccc(C2(C#N)CCCN2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
The InChIKey is UZXHWNKGGAOXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-8-4-7-14(16,10-15)11-5-6-12(17-2)13(9-11)18-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile?
2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 12827590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).