4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile

C15H21N2O+ — CID 6998989

IUPAC4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2/p+1
InChIKeyRHMNKKOAWUCDRK-UHFFFAOYSA-O
MW245.35 g/mol
LogP1.40
Rot. Bonds5

About 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile

4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile (PubChem CID 6998989) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
PubChem CID6998989
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2/p+1
InChIKeyRHMNKKOAWUCDRK-UHFFFAOYSA-O
XLogP1.40
TPSA37.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-morpholin-4-ium-4-ylethoxy)benzonitrile
CID 7164632
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
CID 62381881
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
4-(3-cycloheptyloxypropoxy)benzonitrile
CID 61070271
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-decoxybenzonitrile
CID 19021371

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile?
The IUPAC name of 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile (CID 6998989) is 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile?
The canonical SMILES for 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile is N#Cc1ccc(OCCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile?
The InChIKey is RHMNKKOAWUCDRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O/c16-13-14-5-7-15(8-6-14)18-12-4-11-17-9-2-1-3-10-17/h5-8H,1-4,9-12H2/p+1.
What are the key properties of 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile?
4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile has a molecular weight of 245.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-1-ium-1-ylpropoxy)benzonitrile is sourced from PubChem (CID 6998989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).