4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile

C16H22N2 — CID 81282498

IUPAC4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
SMILESCCC1(C)CCN(c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C16H22N2/c1-4-16(3)7-9-18(10-8-16)15-6-5-14(12-17)13(2)11-15/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPVURDEFQFNTTFU-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.88
Rot. Bonds2

About 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile

4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile (PubChem CID 81282498) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
PubChem CID81282498
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
SMILESCCC1(C)CCN(c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C16H22N2/c1-4-16(3)7-9-18(10-8-16)15-6-5-14(12-17)13(2)11-15/h5-6,11H,4,7-10H2,1-3H3
InChIKeyPVURDEFQFNTTFU-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile?
The IUPAC name of 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile (CID 81282498) is 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile is CCC1(C)CCN(c2ccc(C#N)c(C)c2)CC1.
What is the InChIKey of 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile?
The InChIKey is PVURDEFQFNTTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-4-16(3)7-9-18(10-8-16)15-6-5-14(12-17)13(2)11-15/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile?
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile is sourced from PubChem (CID 81282498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).