N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride

C16H26Cl2N2 — CID 3063332

IUPACN-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
SMILESCCCCNc1cc2c3c(c1)CCCN3CCC2.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-2-3-8-17-15-11-13-6-4-9-18-10-5-7-14(12-15)16(13)18;;/h11-12,17H,2-10H2,1H3;2*1H
InChIKeyOGKKXUQUJYRJRE-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.44
Rot. Bonds4

About N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride

N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride (PubChem CID 3063332) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride.

Molecular Properties

Compound NameN-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
PubChem CID3063332
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
SMILESCCCCNc1cc2c3c(c1)CCCN3CCC2.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-2-3-8-17-15-11-13-6-4-9-18-10-5-7-14(12-15)16(13)18;;/h11-12,17H,2-10H2,1H3;2*1H
InChIKeyOGKKXUQUJYRJRE-UHFFFAOYSA-N
XLogP4.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The IUPAC name of N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride (CID 3063332) is N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride.
What is the SMILES notation for N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The canonical SMILES for N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride is CCCCNc1cc2c3c(c1)CCCN3CCC2.Cl.Cl.
What is the InChIKey of N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The InChIKey is OGKKXUQUJYRJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.2ClH/c1-2-3-8-17-15-11-13-6-4-9-18-10-5-7-14(12-15)16(13)18;;/h11-12,17H,2-10H2,1H3;2*1H.
What are the key properties of N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride has a molecular weight of 317.30 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride is sourced from PubChem (CID 3063332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).