1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile

C14H20N2 — CID 123661461

IUPAC1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)CC=CC=C1CN1CCCCC1
InChIInChI=1S/C14H20N2/c1-14(12-15)8-4-3-7-13(14)11-16-9-5-2-6-10-16/h3-4,7H,2,5-6,8-11H2,1H3
InChIKeyLIQHIADHWDVRKD-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.89
Rot. Bonds2

About 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile

1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 123661461) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID123661461
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCC1(C#N)CC=CC=C1CN1CCCCC1
InChIInChI=1S/C14H20N2/c1-14(12-15)8-4-3-7-13(14)11-16-9-5-2-6-10-16/h3-4,7H,2,5-6,8-11H2,1H3
InChIKeyLIQHIADHWDVRKD-UHFFFAOYSA-N
XLogP2.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-4-(4-fluorocyclohexa-2,4-dien-1-yl)piperidine-4-carbonitrile
CID 123408904
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4,4-dimethylpiperidine
CID 142044686
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052
4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)piperidine-4-carbonitrile
CID 143792320
1-Ethyl-4-[(1-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 144192208
1-ethyl-4-[(3Z)-4-(trifluoromethyl)hexa-1,3,5-trien-3-yl]piperidine-4-carbonitrile
CID 144192221
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394517
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394873
ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145395219
2-Methyl-11-methylidene-2-azaspiro[5.5]undeca-7,9-diene
CID 10725931

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 123661461) is 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile is CC1(C#N)CC=CC=C1CN1CCCCC1.
What is the InChIKey of 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is LIQHIADHWDVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-14(12-15)8-4-3-7-13(14)11-16-9-5-2-6-10-16/h3-4,7H,2,5-6,8-11H2,1H3.
What are the key properties of 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 216.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 123661461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).