N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine

C18H20FNO2 — CID 22799983

IUPACN-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@H]1Oc2ccccc2[C@H](c2ccccc2F)O1
InChIInChI=1S/C18H20FNO2/c1-12(2)20-11-17-21-16-10-6-4-8-14(16)18(22-17)13-7-3-5-9-15(13)19/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18-/m0/s1
InChIKeyAHEYUWIJDYKCRA-ROUUACIJSA-N
MW301.36 g/mol
LogP3.65
Rot. Bonds4

About N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine

N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine (PubChem CID 22799983) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
PubChem CID22799983
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC NameN-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@H]1Oc2ccccc2[C@H](c2ccccc2F)O1
InChIInChI=1S/C18H20FNO2/c1-12(2)20-11-17-21-16-10-6-4-8-14(16)18(22-17)13-7-3-5-9-15(13)19/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18-/m0/s1
InChIKeyAHEYUWIJDYKCRA-ROUUACIJSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine (CID 22799983) is N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine is CC(C)NC[C@H]1Oc2ccccc2[C@H](c2ccccc2F)O1.
What is the InChIKey of N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The InChIKey is AHEYUWIJDYKCRA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-12(2)20-11-17-21-16-10-6-4-8-14(16)18(22-17)13-7-3-5-9-15(13)19/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine has a molecular weight of 301.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4R)-4-(2-fluorophenyl)-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 22799983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).