3-(piperidin-2-ylmethoxy)benzonitrile

C13H16N2O — CID 63297477

IUPAC3-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cccc(OCC2CCCCN2)c1
InChIInChI=1S/C13H16N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h3-4,6,8,12,15H,1-2,5,7,10H2
InChIKeyBKVQVGHRSANHDT-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds3

About 3-(piperidin-2-ylmethoxy)benzonitrile

3-(piperidin-2-ylmethoxy)benzonitrile (PubChem CID 63297477) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(piperidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-(piperidin-2-ylmethoxy)benzonitrile
PubChem CID63297477
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cccc(OCC2CCCCN2)c1
InChIInChI=1S/C13H16N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h3-4,6,8,12,15H,1-2,5,7,10H2
InChIKeyBKVQVGHRSANHDT-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(1-fluoroethyl)phenoxy]methyl]piperidine
CID 115042134
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
(2R)-2-(naphthalen-2-yloxymethyl)piperidine
CID 26192553
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
3-[[(3S)-piperidin-3-yl]methoxy]benzonitrile
CID 93481139
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 107923348
(2R)-2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 102820162
2-[[3-(methoxymethyl)phenoxy]methyl]pyrrolidine
CID 63985573
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 3-(piperidin-2-ylmethoxy)benzonitrile (CID 63297477) is 3-(piperidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-(piperidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 3-(piperidin-2-ylmethoxy)benzonitrile is N#Cc1cccc(OCC2CCCCN2)c1.
What is the InChIKey of 3-(piperidin-2-ylmethoxy)benzonitrile?
The InChIKey is BKVQVGHRSANHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-9-11-4-3-6-13(8-11)16-10-12-5-1-2-7-15-12/h3-4,6,8,12,15H,1-2,5,7,10H2.
What are the key properties of 3-(piperidin-2-ylmethoxy)benzonitrile?
3-(piperidin-2-ylmethoxy)benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 63297477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).