1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine

C16H28N2 — CID 783466

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C16H28N2/c1-4-17-7-9-18(10-8-17)12-13-5-6-14-11-15(13)16(14,2)3/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyBJJBVQAWVRUBKV-GJZGRUSLSA-N
MW248.41 g/mol
LogP2.62
Rot. Bonds3

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine (PubChem CID 783466) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine
PubChem CID783466
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C16H28N2/c1-4-17-7-9-18(10-8-17)12-13-5-6-14-11-15(13)16(14,2)3/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyBJJBVQAWVRUBKV-GJZGRUSLSA-N
XLogP2.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.62
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

1,4-Bis[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1,4-diazepane
CID 44411638
Cambridge id 5426360
CID 757352
Cambridge id 5428258
CID 743464
Cambridge id 5424826
CID 782854
1-Ethyl-4-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]piperazine
CID 2845760
2-{4-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-1-piperazinyl}ethanol
CID 2845794
1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-methyl-1,4-diazepane
CID 2845868
N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N,N',N'-trimethyl-1,2-ethanediamine
CID 2846002
1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-ethylpiperazine
CID 2846093
N-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-N,1-dimethyl-4-piperidinamine
CID 2846119
4-[(E)-2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
CID 6492050
Cambridge id 5425258
CID 24014455

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine (CID 783466) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine is CCN1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine?
The InChIKey is BJJBVQAWVRUBKV-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-17-7-9-18(10-8-17)12-13-5-6-14-11-15(13)16(14,2)3/h5,14-15H,4,6-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine has a molecular weight of 248.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 783466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).