1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

C14H18N2O — CID 117017222

IUPAC1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2CCC(C#N)C2(C)C)cc1
InChIInChI=1S/C14H18N2O/c1-14(2)11(10-15)8-9-16(14)12-4-6-13(17-3)7-5-12/h4-7,11H,8-9H2,1-3H3
InChIKeyCOEHHVRZUUHEED-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.82
Rot. Bonds2

About 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile

1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117017222) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
PubChem CID117017222
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
SMILESCOc1ccc(N2CCC(C#N)C2(C)C)cc1
InChIInChI=1S/C14H18N2O/c1-14(2)11(10-15)8-9-16(14)12-4-6-13(17-3)7-5-12/h4-7,11H,8-9H2,1-3H3
InChIKeyCOEHHVRZUUHEED-UHFFFAOYSA-N
XLogP2.82
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-(4-methylphenyl)piperidine-3-carbonitrile
CID 117019367
1-(2-methoxy-5-methylphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017225
methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
CID 117017237
1-(2,3-dichlorophenyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017251
1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-amine
CID 117024391
2-[1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024762
1-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003289
1,3-bis(4-methoxyphenyl)-2H-imidazole
CID 151621895
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786
1-(4-methoxyphenyl)piperidin-4-amine;hydrochloride
CID 57363410
methyl (3R,5R)-5-cyano-1-(4-methoxyphenyl)-5-phenylpyrrolidine-3-carboxylate
CID 139093421
methyl 1-(4-chlorophenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022975

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile (CID 117017222) is 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is COc1ccc(N2CCC(C#N)C2(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is COEHHVRZUUHEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2)11(10-15)8-9-16(14)12-4-6-13(17-3)7-5-12/h4-7,11H,8-9H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile?
1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,2-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117017222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).