3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile

C14H19N3 — CID 114484948

IUPAC3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCNC1CCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C14H19N3/c1-11-7-12(8-15)3-4-13(11)9-17-6-5-14(10-17)16-2/h3-4,7,14,16H,5-6,9-10H2,1-2H3
InChIKeyKLDJEFPEEDUYCB-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.66
Rot. Bonds3

About 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile

3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 114484948) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID114484948
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCNC1CCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C14H19N3/c1-11-7-12(8-15)3-4-13(11)9-17-6-5-14(10-17)16-2/h3-4,7,14,16H,5-6,9-10H2,1-2H3
InChIKeyKLDJEFPEEDUYCB-UHFFFAOYSA-N
XLogP1.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
CID 171624969
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
CID 114485245
1-[(2-fluoro-4-methylphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 118671533
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile (CID 114484948) is 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile is CNC1CCN(Cc2ccc(C#N)cc2C)C1.
What is the InChIKey of 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is KLDJEFPEEDUYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-7-12(8-15)3-4-13(11)9-17-6-5-14(10-17)16-2/h3-4,7,14,16H,5-6,9-10H2,1-2H3.
What are the key properties of 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile?
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 114484948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).