3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride

C15H21ClN2 — CID 11957534

IUPAC3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride
SMILESCCCN1CCC[C@@H](c2cccc(C#N)c2)C1.Cl
InChIInChI=1S/C15H20N2.ClH/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16;/h3,5-6,10,15H,2,4,7-9,12H2,1H3;1H/t15-;/m1./s1
InChIKeyAZJNIMLZMPQSPE-XFULWGLBSA-N
MW264.80 g/mol
LogP3.57
Rot. Bonds3

About 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride

3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride (PubChem CID 11957534) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride
PubChem CID11957534
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride
SMILESCCCN1CCC[C@@H](c2cccc(C#N)c2)C1.Cl
InChIInChI=1S/C15H20N2.ClH/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16;/h3,5-6,10,15H,2,4,7-9,12H2,1H3;1H/t15-;/m1./s1
InChIKeyAZJNIMLZMPQSPE-XFULWGLBSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride?
The IUPAC name of 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride (CID 11957534) is 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride is CCCN1CCC[C@@H](c2cccc(C#N)c2)C1.Cl.
What is the InChIKey of 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride?
The InChIKey is AZJNIMLZMPQSPE-XFULWGLBSA-N. The full InChI is InChI=1S/C15H20N2.ClH/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16;/h3,5-6,10,15H,2,4,7-9,12H2,1H3;1H/t15-;/m1./s1.
What are the key properties of 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride?
3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride has a molecular weight of 264.80 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-propylpiperidin-3-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 11957534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).