cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine

C14H25N3 — CID 106653933

IUPACcyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine
SMILESNC(C1=CCCCCC1)C1CN2CCN1CC2
InChIInChI=1S/C14H25N3/c15-14(12-5-3-1-2-4-6-12)13-11-16-7-9-17(13)10-8-16/h5,13-14H,1-4,6-11,15H2
InChIKeyHEKRNTZFQUHZNF-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.20
Rot. Bonds2

About cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine

cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine (PubChem CID 106653933) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine.

Molecular Properties

Compound Namecyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine
PubChem CID106653933
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Namecyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine
SMILESNC(C1=CCCCCC1)C1CN2CCN1CC2
InChIInChI=1S/C14H25N3/c15-14(12-5-3-1-2-4-6-12)13-11-16-7-9-17(13)10-8-16/h5,13-14H,1-4,6-11,15H2
InChIKeyHEKRNTZFQUHZNF-UHFFFAOYSA-N
XLogP1.20
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine?
The IUPAC name of cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine (CID 106653933) is cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine.
What is the SMILES notation for cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine?
The canonical SMILES for cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine is NC(C1=CCCCCC1)C1CN2CCN1CC2.
What is the InChIKey of cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine?
The InChIKey is HEKRNTZFQUHZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c15-14(12-5-3-1-2-4-6-12)13-11-16-7-9-17(13)10-8-16/h5,13-14H,1-4,6-11,15H2.
What are the key properties of cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine?
cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine has a molecular weight of 235.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl(1,4-diazabicyclo[2.2.2]octan-2-yl)methanamine is sourced from PubChem (CID 106653933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).