1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine

C13H20N2 — CID 129303820

IUPAC1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine
SMILESCC1=CC=C(N2CCN(C)CC2)CC=C1
InChIInChI=1S/C13H20N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeySPKNCOUKVAQNKN-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.02
Rot. Bonds1

About 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine

1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine (PubChem CID 129303820) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine
PubChem CID129303820
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine
SMILESCC1=CC=C(N2CCN(C)CC2)CC=C1
InChIInChI=1S/C13H20N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeySPKNCOUKVAQNKN-UHFFFAOYSA-N
XLogP2.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine?
The IUPAC name of 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine (CID 129303820) is 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine.
What is the SMILES notation for 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine?
The canonical SMILES for 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine is CC1=CC=C(N2CCN(C)CC2)CC=C1.
What is the InChIKey of 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine?
The InChIKey is SPKNCOUKVAQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-12-4-3-5-13(7-6-12)15-10-8-14(2)9-11-15/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine?
1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine has a molecular weight of 204.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylcyclohepta-1,3,5-trien-1-yl)piperazine is sourced from PubChem (CID 129303820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).