1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine

C13H22N2 — CID 54038539

IUPAC1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine
SMILESCC1=C(CN2CCN(C)CC2)CC=CC1
InChIInChI=1S/C13H22N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-4H,5-11H2,1-2H3
InChIKeyLKRPEPFPUJXMDP-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.90
Rot. Bonds2

About 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine

1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine (PubChem CID 54038539) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine
PubChem CID54038539
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine
SMILESCC1=C(CN2CCN(C)CC2)CC=CC1
InChIInChI=1S/C13H22N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-4H,5-11H2,1-2H3
InChIKeyLKRPEPFPUJXMDP-UHFFFAOYSA-N
XLogP1.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperazine, 1-allyl-4-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-
CID 6446858
1-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methylpiperazine
CID 123342972
1-Ethyl-4-[2-(2,2,2-trifluoroethyl)but-2-enyl]piperazine
CID 123724920
1-Ethyl-4-[[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]piperazine
CID 123987426
1-[(2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4-methylpiperazine
CID 129043271
1-(Cyclohexa-1,5-dien-1-ylmethyl)-4-fluoropiperazine
CID 143401046
1-methyl-4-[[(1R,4S)-4-methyl-2-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]methyl]piperazine
CID 163507806
1-ethyl-4-[(3E)-3-fluoro-2-methylidenehexa-3,5-dienyl]piperazine
CID 170709309
1-Butyl-4-[(3,3,4,4-tetrafluorocyclohexa-1,5-dien-1-yl)methyl]piperazine
CID 160869175
3,7,11,15-Tetramethyl-1-(4-methylpyperadino)-hexadeca-2,6,10,14-tetraene
CID 132993812
1-methyl-4-[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]piperazine
CID 134764499
1-[(2E)-5-methylhexa-2,5-dienyl]piperidine
CID 12485222

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine?
The IUPAC name of 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine (CID 54038539) is 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine?
The canonical SMILES for 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine is CC1=C(CN2CCN(C)CC2)CC=CC1.
What is the InChIKey of 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine?
The InChIKey is LKRPEPFPUJXMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-4H,5-11H2,1-2H3.
What are the key properties of 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine?
1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine has a molecular weight of 206.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]piperazine is sourced from PubChem (CID 54038539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).