3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile

C13H16N2O — CID 93481139

IUPAC3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@H]2CCCNC2)c1
InChIInChI=1S/C13H16N2O/c14-8-11-3-1-5-13(7-11)16-10-12-4-2-6-15-9-12/h1,3,5,7,12,15H,2,4,6,9-10H2/t12-/m0/s1
InChIKeyZQEWAGKVZXIQRH-LBPRGKRZSA-N
MW216.28 g/mol
LogP1.94
Rot. Bonds3

About 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile

3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile (PubChem CID 93481139) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
PubChem CID93481139
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OC[C@H]2CCCNC2)c1
InChIInChI=1S/C13H16N2O/c14-8-11-3-1-5-13(7-11)16-10-12-4-2-6-15-9-12/h1,3,5,7,12,15H,2,4,6,9-10H2/t12-/m0/s1
InChIKeyZQEWAGKVZXIQRH-LBPRGKRZSA-N
XLogP1.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(phenoxymethyl)piperidine
CID 26190643
(3S)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188575
(3R)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188571
(3R)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190858
3-piperidin-3-yloxybenzonitrile
CID 22309128
(3S)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190856
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
(3S)-3-[(4-phenylphenoxy)methyl]piperidine
CID 42427138
2-[3-(piperidin-3-ylmethoxy)phenyl]acetic acid
CID 170886815
(3R)-3-[(3,4-dichlorophenoxy)methyl]piperidine
CID 26190720
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile (CID 93481139) is 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile is N#Cc1cccc(OC[C@H]2CCCNC2)c1.
What is the InChIKey of 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is ZQEWAGKVZXIQRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O/c14-8-11-3-1-5-13(7-11)16-10-12-4-2-6-15-9-12/h1,3,5,7,12,15H,2,4,6,9-10H2/t12-/m0/s1.
What are the key properties of 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile?
3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 93481139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).