4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile

C16H22N2O — CID 68968804

IUPAC4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile
SMILESCC(C)C(Oc1ccc(C#N)cc1)C1CCCNC1
InChIInChI=1S/C16H22N2O/c1-12(2)16(14-4-3-9-18-11-14)19-15-7-5-13(10-17)6-8-15/h5-8,12,14,16,18H,3-4,9,11H2,1-2H3
InChIKeyJXISZBVWSSVHOM-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.96
Rot. Bonds4

About 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile

4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile (PubChem CID 68968804) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile
PubChem CID68968804
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile
SMILESCC(C)C(Oc1ccc(C#N)cc1)C1CCCNC1
InChIInChI=1S/C16H22N2O/c1-12(2)16(14-4-3-9-18-11-14)19-15-7-5-13(10-17)6-8-15/h5-8,12,14,16,18H,3-4,9,11H2,1-2H3
InChIKeyJXISZBVWSSVHOM-UHFFFAOYSA-N
XLogP2.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(4-cyanophenyl)-3-(1-piperidin-3-ylethyl)urea
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(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-2-methylpropyl]pyrrolidine
CID 66854507
3-[(1S)-1-(3-fluorophenoxy)-2-methylpropyl]pyrrolidine
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(3R)-3-[[4-[(2R)-butan-2-yl]phenoxy]methyl]piperidine
CID 26190819
4-[1-(azepan-4-yl)ethoxy]phenol
CID 105496669
1-[4-(2-hydroxy-1-pyrrolidin-3-ylpropoxy)phenyl]ethanone
CID 67557072
4-cyano-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
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(4-ethoxyphenyl)-piperidin-3-ylmethanamine
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CID 45074435

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile?
The IUPAC name of 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile (CID 68968804) is 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile?
The canonical SMILES for 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile is CC(C)C(Oc1ccc(C#N)cc1)C1CCCNC1.
What is the InChIKey of 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile?
The InChIKey is JXISZBVWSSVHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)16(14-4-3-9-18-11-14)19-15-7-5-13(10-17)6-8-15/h5-8,12,14,16,18H,3-4,9,11H2,1-2H3.
What are the key properties of 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile?
4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-piperidin-3-ylpropoxy)benzonitrile is sourced from PubChem (CID 68968804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).