3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile

C16H20N2 — CID 10037311

IUPAC3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIInChI=1S/C16H20N2/c17-10-14-3-1-4-15(9-14)16-5-2-8-18(12-16)11-13-6-7-13/h1,3-4,9,13,16H,2,5-8,11-12H2/t16-/m1/s1
InChIKeyRWFSSGIYTQCWMB-MRXNPFEDSA-N
MW240.35 g/mol
LogP3.15
Rot. Bonds3

About 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile

3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile (PubChem CID 10037311) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile
PubChem CID10037311
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1
InChIInChI=1S/C16H20N2/c17-10-14-3-1-4-15(9-14)16-5-2-8-18(12-16)11-13-6-7-13/h1,3-4,9,13,16H,2,5-8,11-12H2/t16-/m1/s1
InChIKeyRWFSSGIYTQCWMB-MRXNPFEDSA-N
XLogP3.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
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-(cyclopropylmethyl)piperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile (CID 10037311) is 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile is N#Cc1cccc([C@@H]2CCCN(CC3CC3)C2)c1.
What is the InChIKey of 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile?
The InChIKey is RWFSSGIYTQCWMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N2/c17-10-14-3-1-4-15(9-14)16-5-2-8-18(12-16)11-13-6-7-13/h1,3-4,9,13,16H,2,5-8,11-12H2/t16-/m1/s1.
What are the key properties of 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile?
3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(cyclopropylmethyl)piperidin-3-yl]benzonitrile is sourced from PubChem (CID 10037311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).