3-methyl-4-(piperidin-1-ylmethyl)benzonitrile

C14H18N2 — CID 114480957

IUPAC3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCCC1
InChIInChI=1S/C14H18N2/c1-12-9-13(10-15)5-6-14(12)11-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,11H2,1H3
InChIKeyCUZVVLFIIROXIV-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.85
Rot. Bonds2

About 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile

3-methyl-4-(piperidin-1-ylmethyl)benzonitrile (PubChem CID 114480957) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
PubChem CID114480957
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCCCC1
InChIInChI=1S/C14H18N2/c1-12-9-13(10-15)5-6-14(12)11-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,11H2,1H3
InChIKeyCUZVVLFIIROXIV-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

4-[(4-aminopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114484783
4-[(4-tert-butylazepan-1-yl)methyl]-3-methylbenzonitrile
CID 114481222
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
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-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile (CID 114480957) is 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile is Cc1cc(C#N)ccc1CN1CCCCC1.
What is the InChIKey of 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile?
The InChIKey is CUZVVLFIIROXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-12-9-13(10-15)5-6-14(12)11-16-7-3-2-4-8-16/h5-6,9H,2-4,7-8,11H2,1H3.
What are the key properties of 3-methyl-4-(piperidin-1-ylmethyl)benzonitrile?
3-methyl-4-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 114480957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).