N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride

C15H25FN2 — CID 68613518

IUPACN,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride
SMILESCCCCN(CCCC)c1ccc(C)c2c1N2.F
InChIInChI=1S/C15H24N2.FH/c1-4-6-10-17(11-7-5-2)13-9-8-12(3)14-15(13)16-14;/h8-9,16H,4-7,10-11H2,1-3H3;1H
InChIKeyAKHPMKIWGWFVPC-UHFFFAOYSA-N
MW252.38 g/mol
LogP4.61
Rot. Bonds7

About N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride

N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride (PubChem CID 68613518) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride.

Molecular Properties

Compound NameN,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride
PubChem CID68613518
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride
SMILESCCCCN(CCCC)c1ccc(C)c2c1N2.F
InChIInChI=1S/C15H24N2.FH/c1-4-6-10-17(11-7-5-2)13-9-8-12(3)14-15(13)16-14;/h8-9,16H,4-7,10-11H2,1-3H3;1H
InChIKeyAKHPMKIWGWFVPC-UHFFFAOYSA-N
XLogP4.61
TPSA25.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride?
The IUPAC name of N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride (CID 68613518) is N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride.
What is the SMILES notation for N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride?
The canonical SMILES for N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride is CCCCN(CCCC)c1ccc(C)c2c1N2.F.
What is the InChIKey of N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride?
The InChIKey is AKHPMKIWGWFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2.FH/c1-4-6-10-17(11-7-5-2)13-9-8-12(3)14-15(13)16-14;/h8-9,16H,4-7,10-11H2,1-3H3;1H.
What are the key properties of N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride?
N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride has a molecular weight of 252.38 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-methyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-2-amine;hydrofluoride is sourced from PubChem (CID 68613518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).