3-[(3S)-1-butylpiperidin-3-yl]benzonitrile

C16H22N2 — CID 10354398

IUPAC3-[(3S)-1-butylpiperidin-3-yl]benzonitrile
SMILESCCCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2/c1-2-3-9-18-10-5-8-16(13-18)15-7-4-6-14(11-15)12-17/h4,6-7,11,16H,2-3,5,8-10,13H2,1H3/t16-/m1/s1
InChIKeyRBAZQAAINJJBRX-MRXNPFEDSA-N
MW242.37 g/mol
LogP3.54
Rot. Bonds4

About 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile

3-[(3S)-1-butylpiperidin-3-yl]benzonitrile (PubChem CID 10354398) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-butylpiperidin-3-yl]benzonitrile
PubChem CID10354398
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[(3S)-1-butylpiperidin-3-yl]benzonitrile
SMILESCCCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2/c1-2-3-9-18-10-5-8-16(13-18)15-7-4-6-14(11-15)12-17/h4,6-7,11,16H,2-3,5,8-10,13H2,1H3/t16-/m1/s1
InChIKeyRBAZQAAINJJBRX-MRXNPFEDSA-N
XLogP3.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile 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 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile (CID 10354398) is 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile is CCCCN1CCC[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile?
The InChIKey is RBAZQAAINJJBRX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-9-18-10-5-8-16(13-18)15-7-4-6-14(11-15)12-17/h4,6-7,11,16H,2-3,5,8-10,13H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile?
3-[(3S)-1-butylpiperidin-3-yl]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-butylpiperidin-3-yl]benzonitrile is sourced from PubChem (CID 10354398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).