N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C24H30N2O2 — CID 139802896

IUPACN-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESc1ccc(CNCC2CC3CCC(C2)N3CC2COc3ccccc3O2)cc1
InChIInChI=1S/C24H30N2O2/c1-2-6-18(7-3-1)14-25-15-19-12-20-10-11-21(13-19)26(20)16-22-17-27-23-8-4-5-9-24(23)28-22/h1-9,19-22,25H,10-17H2
InChIKeyZKILIKOTPUMWQV-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.86
Rot. Bonds6

About N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 139802896) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
PubChem CID139802896
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC NameN-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESc1ccc(CNCC2CC3CCC(C2)N3CC2COc3ccccc3O2)cc1
InChIInChI=1S/C24H30N2O2/c1-2-6-18(7-3-1)14-25-15-19-12-20-10-11-21(13-19)26(20)16-22-17-27-23-8-4-5-9-24(23)28-22/h1-9,19-22,25H,10-17H2
InChIKeyZKILIKOTPUMWQV-UHFFFAOYSA-N
XLogP3.86
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The IUPAC name of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 139802896) is N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The canonical SMILES for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is c1ccc(CNCC2CC3CCC(C2)N3CC2COc3ccccc3O2)cc1.
What is the InChIKey of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The InChIKey is ZKILIKOTPUMWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-6-18(7-3-1)14-25-15-19-12-20-10-11-21(13-19)26(20)16-22-17-27-23-8-4-5-9-24(23)28-22/h1-9,19-22,25H,10-17H2.
What are the key properties of N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 378.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 139802896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).