6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine

C12H19N3 — CID 126604775

IUPAC6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCN1CCN(C2=CC(N)=CCC=C2)CC1
InChIInChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3
InChIKeyMGPUUXVSWODYST-UHFFFAOYSA-N
MW205.31 g/mol
LogP0.92
Rot. Bonds1

About 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine

6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 126604775) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine
PubChem CID126604775
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCN1CCN(C2=CC(N)=CCC=C2)CC1
InChIInChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3
InChIKeyMGPUUXVSWODYST-UHFFFAOYSA-N
XLogP0.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine (CID 126604775) is 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine is CN1CCN(C2=CC(N)=CCC=C2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is MGPUUXVSWODYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3.
What are the key properties of 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine?
6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 205.31 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 126604775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).