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

C16H26Cl2N2 — CID 3063557

IUPACN,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
SMILESCCN(CC)c1cc2c3c(c1)CCCN3CCC2.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-17(4-2)15-11-13-7-5-9-18-10-6-8-14(12-15)16(13)18;;/h11-12H,3-10H2,1-2H3;2*1H
InChIKeyLGDCXCDECPTBMM-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.08
Rot. Bonds3

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

N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride (PubChem CID 3063557) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride.

Molecular Properties

Compound NameN,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
PubChem CID3063557
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride
SMILESCCN(CC)c1cc2c3c(c1)CCCN3CCC2.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-17(4-2)15-11-13-7-5-9-18-10-6-8-14(12-15)16(13)18;;/h11-12H,3-10H2,1-2H3;2*1H
InChIKeyLGDCXCDECPTBMM-UHFFFAOYSA-N
XLogP4.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The IUPAC name of N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride (CID 3063557) is N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride.
What is the SMILES notation for N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The canonical SMILES for N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride is CCN(CC)c1cc2c3c(c1)CCCN3CCC2.Cl.Cl.
What is the InChIKey of N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
The InChIKey is LGDCXCDECPTBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2.2ClH/c1-3-17(4-2)15-11-13-7-5-9-18-10-6-8-14(12-15)16(13)18;;/h11-12H,3-10H2,1-2H3;2*1H.
What are the key properties of N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride?
N,N-diethyl-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 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;dihydrochloride is sourced from PubChem (CID 3063557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).