2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine

C16H31N3 — CID 2867167

IUPAC2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)C(CNCCN2CCNCC2)C(C)C1
InChIInChI=1S/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3
InChIKeyVYWIPLBVFRKSKW-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.72
Rot. Bonds5

About 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine

2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine (PubChem CID 2867167) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
PubChem CID2867167
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)C(CNCCN2CCNCC2)C(C)C1
InChIInChI=1S/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3
InChIKeyVYWIPLBVFRKSKW-UHFFFAOYSA-N
XLogP1.72
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The IUPAC name of 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine (CID 2867167) is 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The canonical SMILES for 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine is CC1=CC(C)C(CNCCN2CCNCC2)C(C)C1.
What is the InChIKey of 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The InChIKey is VYWIPLBVFRKSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13-10-14(2)16(15(3)11-13)12-18-6-9-19-7-4-17-5-8-19/h10,14-18H,4-9,11-12H2,1-3H3.
What are the key properties of 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine?
2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine has a molecular weight of 265.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine is sourced from PubChem (CID 2867167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).