2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone

C15H26N2O — CID 170122552

IUPAC2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESNCCCCCCNCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H26N2O/c16-7-3-1-2-4-8-17-11-15(18)14-10-12-5-6-13(14)9-12/h5-6,12-14,17H,1-4,7-11,16H2
InChIKeyIJDQHLAKWLRRPP-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.88
Rot. Bonds9

About 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone

2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone (PubChem CID 170122552) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone.

Molecular Properties

Compound Name2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone
PubChem CID170122552
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone
SMILESNCCCCCCNCC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H26N2O/c16-7-3-1-2-4-8-17-11-15(18)14-10-12-5-6-13(14)9-12/h5-6,12-14,17H,1-4,7-11,16H2
InChIKeyIJDQHLAKWLRRPP-UHFFFAOYSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The IUPAC name of 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone (CID 170122552) is 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone.
What is the SMILES notation for 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The canonical SMILES for 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone is NCCCCCCNCC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone?
The InChIKey is IJDQHLAKWLRRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c16-7-3-1-2-4-8-17-11-15(18)14-10-12-5-6-13(14)9-12/h5-6,12-14,17H,1-4,7-11,16H2.
What are the key properties of 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone?
2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone has a molecular weight of 250.39 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexylamino)-1-(2-bicyclo[2.2.1]hept-5-enyl)ethanone is sourced from PubChem (CID 170122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).