3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile

C17H24N2 — CID 63160566

IUPAC3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
SMILESCCC1(CC)CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2/c1-3-17(4-2)8-10-19(11-9-17)14-16-7-5-6-15(12-16)13-18/h5-7,12H,3-4,8-11,14H2,1-2H3
InChIKeyANHKIWIHFPVRMN-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.96
Rot. Bonds4

About 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile

3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile (PubChem CID 63160566) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
PubChem CID63160566
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
SMILESCCC1(CC)CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C17H24N2/c1-3-17(4-2)8-10-19(11-9-17)14-16-7-5-6-15(12-16)13-18/h5-7,12H,3-4,8-11,14H2,1-2H3
InChIKeyANHKIWIHFPVRMN-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
1-[3-[(4,4-diethylpiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 63163114
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
3-[(4,4-diethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 76986732
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
3-[[(3R)-3-[benzyl(methyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 97487811
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 99930194

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile (CID 63160566) is 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile is CCC1(CC)CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile?
The InChIKey is ANHKIWIHFPVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-17(4-2)8-10-19(11-9-17)14-16-7-5-6-15(12-16)13-18/h5-7,12H,3-4,8-11,14H2,1-2H3.
What are the key properties of 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile?
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile has a molecular weight of 256.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63160566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).