1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine

C16H30N2 — CID 146476863

IUPAC1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine
SMILESCCC(C)C1CCC=CC(CN2CCNCC2)C1
InChIInChI=1S/C16H30N2/c1-3-14(2)16-7-5-4-6-15(12-16)13-18-10-8-17-9-11-18/h4,6,14-17H,3,5,7-13H2,1-2H3
InChIKeyASFDAZFLLBDBPG-UHFFFAOYSA-N
MW250.43 g/mol
LogP2.91
Rot. Bonds4

About 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine

1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine (PubChem CID 146476863) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine
PubChem CID146476863
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine
SMILESCCC(C)C1CCC=CC(CN2CCNCC2)C1
InChIInChI=1S/C16H30N2/c1-3-14(2)16-7-5-4-6-15(12-16)13-18-10-8-17-9-11-18/h4,6,14-17H,3,5,7-13H2,1-2H3
InChIKeyASFDAZFLLBDBPG-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine?
The IUPAC name of 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine (CID 146476863) is 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine is CCC(C)C1CCC=CC(CN2CCNCC2)C1.
What is the InChIKey of 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine?
The InChIKey is ASFDAZFLLBDBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-3-14(2)16-7-5-4-6-15(12-16)13-18-10-8-17-9-11-18/h4,6,14-17H,3,5,7-13H2,1-2H3.
What are the key properties of 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine?
1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine has a molecular weight of 250.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-butan-2-ylcyclohept-2-en-1-yl)methyl]piperazine is sourced from PubChem (CID 146476863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).