3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine

C24H25FN2O2 — CID 43817940

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCC(Cc1ccc2c(c1)OCO2)CN(Cc1cccnc1)Cc1ccccc1F
InChIInChI=1S/C24H25FN2O2/c1-18(11-19-8-9-23-24(12-19)29-17-28-23)14-27(15-20-5-4-10-26-13-20)16-21-6-2-3-7-22(21)25/h2-10,12-13,18H,11,14-17H2,1H3
InChIKeyBKXWAKHJJCJBIH-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.83
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine

3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 43817940) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID43817940
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCC(Cc1ccc2c(c1)OCO2)CN(Cc1cccnc1)Cc1ccccc1F
InChIInChI=1S/C24H25FN2O2/c1-18(11-19-8-9-23-24(12-19)29-17-28-23)14-27(15-20-5-4-10-26-13-20)16-21-6-2-3-7-22(21)25/h2-10,12-13,18H,11,14-17H2,1H3
InChIKeyBKXWAKHJJCJBIH-UHFFFAOYSA-N
XLogP4.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine (CID 43817940) is 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine is CC(Cc1ccc2c(c1)OCO2)CN(Cc1cccnc1)Cc1ccccc1F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is BKXWAKHJJCJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-18(11-19-8-9-23-24(12-19)29-17-28-23)14-27(15-20-5-4-10-26-13-20)16-21-6-2-3-7-22(21)25/h2-10,12-13,18H,11,14-17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 392.47 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 43817940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).