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

C16H28N2 — CID 2846093

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(CC2=CCC3CC2C3(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
InChIKeyBJJBVQAWVRUBKV-UHFFFAOYSA-N
MW248.41 g/mol
LogP2.62
Rot. Bonds3

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

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine (PubChem CID 2846093) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine
PubChem CID2846093
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(CC2=CCC3CC2C3(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
InChIKeyBJJBVQAWVRUBKV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine (CID 2846093) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine is CCN1CCN(CC2=CCC3CC2C3(C)C)CC1.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine?
The InChIKey is BJJBVQAWVRUBKV-UHFFFAOYSA-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.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine?
1-[(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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 2846093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).