2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile

C14H18N2 — CID 115644348

IUPAC2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1CC(C)N(Cc2ccccc2C#N)C1
InChIInChI=1S/C14H18N2/c1-11-7-12(2)16(9-11)10-14-6-4-3-5-13(14)8-15/h3-6,11-12H,7,9-10H2,1-2H3
InChIKeyCVTVVDUAKLEZSK-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.79
Rot. Bonds2

About 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 115644348) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID115644348
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCC1CC(C)N(Cc2ccccc2C#N)C1
InChIInChI=1S/C14H18N2/c1-11-7-12(2)16(9-11)10-14-6-4-3-5-13(14)8-15/h3-6,11-12H,7,9-10H2,1-2H3
InChIKeyCVTVVDUAKLEZSK-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 113256637
2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
CID 103275030
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465
(2S,4R)-1-benzyl-2,4-dimethylpyrrolidine
CID 15316822
2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile
CID 89497537
2-[[(3-methylcyclobutyl)amino]methyl]benzonitrile
CID 115768121
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 114593257
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 114593285
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile (CID 115644348) is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile is CC1CC(C)N(Cc2ccccc2C#N)C1.
What is the InChIKey of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is CVTVVDUAKLEZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11-7-12(2)16(9-11)10-14-6-4-3-5-13(14)8-15/h3-6,11-12H,7,9-10H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile?
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115644348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).