N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine

C17H18FNO2 — CID 43583718

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cccc2c1OCCO2)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-12(13-4-2-6-15(18)10-13)19-11-14-5-3-7-16-17(14)21-9-8-20-16/h2-7,10,12,19H,8-9,11H2,1H3
InChIKeyILWQUTPXDXFBSO-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.45
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine (PubChem CID 43583718) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
PubChem CID43583718
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1cccc2c1OCCO2)c1cccc(F)c1
InChIInChI=1S/C17H18FNO2/c1-12(13-4-2-6-15(18)10-13)19-11-14-5-3-7-16-17(14)21-9-8-20-16/h2-7,10,12,19H,8-9,11H2,1H3
InChIKeyILWQUTPXDXFBSO-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871455
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine (CID 43583718) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine is CC(NCc1cccc2c1OCCO2)c1cccc(F)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine?
The InChIKey is ILWQUTPXDXFBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12(13-4-2-6-15(18)10-13)19-11-14-5-3-7-16-17(14)21-9-8-20-16/h2-7,10,12,19H,8-9,11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine has a molecular weight of 287.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 43583718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).