3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile

C14H18N2 — CID 55026580

IUPAC3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCC(C)C1
InChIInChI=1S/C14H18N2/c1-11-4-3-7-16(10-11)14-6-5-13(9-15)8-12(14)2/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyBRHRVBDLWATAHD-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.10
Rot. Bonds1

About 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile

3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile (PubChem CID 55026580) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile
PubChem CID55026580
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile
SMILESCc1cc(C#N)ccc1N1CCCC(C)C1
InChIInChI=1S/C14H18N2/c1-11-4-3-7-16(10-11)14-6-5-13(9-15)8-12(14)2/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyBRHRVBDLWATAHD-UHFFFAOYSA-N
XLogP3.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile (CID 55026580) is 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile is Cc1cc(C#N)ccc1N1CCCC(C)C1.
What is the InChIKey of 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile?
The InChIKey is BRHRVBDLWATAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c1-11-4-3-7-16(10-11)14-6-5-13(9-15)8-12(14)2/h5-6,8,11H,3-4,7,10H2,1-2H3.
What are the key properties of 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile?
3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 55026580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).