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

C14H18N2 — CID 10353207

IUPAC3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile
SMILESCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2/c1-2-16-8-4-7-14(11-16)13-6-3-5-12(9-13)10-15/h3,5-6,9,14H,2,4,7-8,11H2,1H3/t14-/m1/s1
InChIKeyOPZKYIOCNPKDBN-CQSZACIVSA-N
MW214.31 g/mol
LogP2.76
Rot. Bonds2

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

3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile (PubChem CID 10353207) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile
PubChem CID10353207
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile
SMILESCCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C14H18N2/c1-2-16-8-4-7-14(11-16)13-6-3-5-12(9-13)10-15/h3,5-6,9,14H,2,4,7-8,11H2,1H3/t14-/m1/s1
InChIKeyOPZKYIOCNPKDBN-CQSZACIVSA-N
XLogP2.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile (CID 10353207) is 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile is CCN1CCC[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile?
The InChIKey is OPZKYIOCNPKDBN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2/c1-2-16-8-4-7-14(11-16)13-6-3-5-12(9-13)10-15/h3,5-6,9,14H,2,4,7-8,11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile?
3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile has a molecular weight of 214.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-ethylpiperidin-3-yl]benzonitrile is sourced from PubChem (CID 10353207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).