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

C16H31N3 — CID 6581397

IUPAC2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine
SMILESCC1=C[C@H](C)[C@H](CNCCN2CCNCC2)[C@@H](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/t14-,15-,16-/m0/s1
InChIKeyVYWIPLBVFRKSKW-JYJNAYRXSA-N
MW265.44 g/mol
LogP1.72
Rot. Bonds5

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

2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine (PubChem CID 6581397) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine
PubChem CID6581397
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine
SMILESCC1=C[C@H](C)[C@H](CNCCN2CCNCC2)[C@@H](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/t14-,15-,16-/m0/s1
InChIKeyVYWIPLBVFRKSKW-JYJNAYRXSA-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'}

Analyze 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
1-(Cyclohex-3-en-1-ylmethyl)piperazine
CID 3150600
1-Methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidinium
CID 3122280
1-[3-[(1R)-4-methylcyclohex-3-en-1-yl]butyl]piperazine
CID 24850675
2-(piperazin-1-yl)-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]ethanamine
CID 2867167
Cambridge id 5424826
CID 782854
1-Ethyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
CID 2845760
1-(5-fluoro-2-methylcyclohept-4-en-1-yl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 123207174
1-[2-[3-(Trifluoromethyl)cyclohex-2-en-1-yl]ethyl]piperazine
CID 129042810
1-(3,7-Dimethyloct-6-enyl)piperazine
CID 85783988
N-{[(1s,5r)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}ethane-1,2-diamine
CID 129747820
7-n-Butyl-3-azabicyclo[3.3.1]non-6-ene
CID 156905598

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine?
The IUPAC name of 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine (CID 6581397) is 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine.
What is the SMILES notation for 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine?
The canonical SMILES for 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine is CC1=C[C@H](C)[C@H](CNCCN2CCNCC2)[C@@H](C)C1.
What is the InChIKey of 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine?
The InChIKey is VYWIPLBVFRKSKW-JYJNAYRXSA-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/t14-,15-,16-/m0/s1.
What are the key properties of 2-piperazin-1-yl-N-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine?
2-piperazin-1-yl-N-[[(1R,2S,6S)-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-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]ethanamine is sourced from PubChem (CID 6581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).