3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile

C15H20N2 — CID 10105186

IUPAC3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile
SMILESCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-12(2)17-8-4-7-15(11-17)14-6-3-5-13(9-14)10-16/h3,5-6,9,12,15H,4,7-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMCWNRJVMXBUUPG-OAHLLOKOSA-N
MW228.34 g/mol
LogP3.15
Rot. Bonds2

About 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile

3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile (PubChem CID 10105186) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile
PubChem CID10105186
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile
SMILESCC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-12(2)17-8-4-7-15(11-17)14-6-3-5-13(9-14)10-16/h3,5-6,9,12,15H,4,7-8,11H2,1-2H3/t15-/m1/s1
InChIKeyMCWNRJVMXBUUPG-OAHLLOKOSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile (CID 10105186) is 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile is CC(C)N1CCC[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile?
The InChIKey is MCWNRJVMXBUUPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20N2/c1-12(2)17-8-4-7-15(11-17)14-6-3-5-13(9-14)10-16/h3,5-6,9,12,15H,4,7-8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile?
3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-propan-2-ylpiperidin-3-yl]benzonitrile is sourced from PubChem (CID 10105186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).