3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile

C14H18N2 — CID 114481019

IUPAC3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCC1C
InChIInChI=1S/C14H18N2/c1-11-8-13(9-15)5-6-14(11)10-16-7-3-4-12(16)2/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeySYZNFWACJYWVLE-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.85
Rot. Bonds2

About 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile

3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 114481019) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
PubChem CID114481019
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCC1C
InChIInChI=1S/C14H18N2/c1-11-8-13(9-15)5-6-14(11)10-16-7-3-4-12(16)2/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeySYZNFWACJYWVLE-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
CID 93392703
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-chloro-4-[(2,3-dimethylpiperidin-1-yl)methyl]benzonitrile
CID 113425611
3-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
CID 114481234
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
4-[[2-(aminomethyl)-4-ethylpiperidin-1-yl]methyl]-3-methylbenzonitrile
CID 103353274

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile (CID 114481019) is 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCCC1C.
What is the InChIKey of 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is SYZNFWACJYWVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11-8-13(9-15)5-6-14(11)10-16-7-3-4-12(16)2/h5-6,8,12H,3-4,7,10H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile?
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).