N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine

C21H19FN2O2 — CID 46991613

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
SMILESFc1ccc(CN(Cc2ccncc2)Cc2cccc3c2OCO3)cc1
InChIInChI=1S/C21H19FN2O2/c22-19-6-4-16(5-7-19)12-24(13-17-8-10-23-11-9-17)14-18-2-1-3-20-21(18)26-15-25-20/h1-11H,12-15H2
InChIKeyGCEBFSONTNJQPD-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.15
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 46991613) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID46991613
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
SMILESFc1ccc(CN(Cc2ccncc2)Cc2cccc3c2OCO3)cc1
InChIInChI=1S/C21H19FN2O2/c22-19-6-4-16(5-7-19)12-24(13-17-8-10-23-11-9-17)14-18-2-1-3-20-21(18)26-15-25-20/h1-11H,12-15H2
InChIKeyGCEBFSONTNJQPD-UHFFFAOYSA-N
XLogP4.15
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine (CID 46991613) is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine is Fc1ccc(CN(Cc2ccncc2)Cc2cccc3c2OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is GCEBFSONTNJQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c22-19-6-4-16(5-7-19)12-24(13-17-8-10-23-11-9-17)14-18-2-1-3-20-21(18)26-15-25-20/h1-11H,12-15H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 350.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 46991613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).