2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile

C19H20N2 — CID 171037824

IUPAC2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
SMILESCC1CCCN(c2cc(-c3ccccc3)ccc2C#N)C1
InChIInChI=1S/C19H20N2/c1-15-6-5-11-21(14-15)19-12-17(9-10-18(19)13-20)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,14H2,1H3
InChIKeyCIYDXROBGQFUOX-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.46
Rot. Bonds2

About 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile

2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile (PubChem CID 171037824) has the molecular formula C19H20N2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
PubChem CID171037824
Molecular FormulaC19H20N2
Molecular Weight276.38 g/mol
Exact Mass276.16
IUPAC Name2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile
SMILESCC1CCCN(c2cc(-c3ccccc3)ccc2C#N)C1
InChIInChI=1S/C19H20N2/c1-15-6-5-11-21(14-15)19-12-17(9-10-18(19)13-20)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,14H2,1H3
InChIKeyCIYDXROBGQFUOX-UHFFFAOYSA-N
XLogP4.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile (CID 171037824) is 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile is CC1CCCN(c2cc(-c3ccccc3)ccc2C#N)C1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile?
The InChIKey is CIYDXROBGQFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2/c1-15-6-5-11-21(14-15)19-12-17(9-10-18(19)13-20)16-7-3-2-4-8-16/h2-4,7-10,12,15H,5-6,11,14H2,1H3.
What are the key properties of 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile?
2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile has a molecular weight of 276.38 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-4-phenylbenzonitrile is sourced from PubChem (CID 171037824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).