N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine

C13H18FNO2 — CID 81102301

IUPACN-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine
SMILESCC(NCC1CCOCO1)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-10(11-2-4-12(14)5-3-11)15-8-13-6-7-16-9-17-13/h2-5,10,13,15H,6-9H2,1H3
InChIKeyXYRALSUHNZBUBT-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.24
Rot. Bonds4

About N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine

N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine (PubChem CID 81102301) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine
PubChem CID81102301
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC NameN-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine
SMILESCC(NCC1CCOCO1)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-10(11-2-4-12(14)5-3-11)15-8-13-6-7-16-9-17-13/h2-5,10,13,15H,6-9H2,1H3
InChIKeyXYRALSUHNZBUBT-UHFFFAOYSA-N
XLogP2.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102298
N-(1,3-dioxan-4-ylmethyl)-1-(5-methylfuran-2-yl)ethanamine
CID 81102675
N-(1,3-dioxan-4-ylmethyl)propan-2-amine
CID 81100823
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970
(1S)-N-[(4-ethylmorpholin-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347515
1-(2,5-dimethylthiophen-3-yl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81102302
(1S)-1-(4-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106634173
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
1-(4-fluorophenyl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107411910
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81347586
1-(4-fluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013394
N-(1,3-dioxan-4-ylmethyl)-1-(4-methylphenoxy)propan-2-amine
CID 81101195

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine?
The IUPAC name of N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine (CID 81102301) is N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine is CC(NCC1CCOCO1)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine?
The InChIKey is XYRALSUHNZBUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-10(11-2-4-12(14)5-3-11)15-8-13-6-7-16-9-17-13/h2-5,10,13,15H,6-9H2,1H3.
What are the key properties of N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine?
N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine has a molecular weight of 239.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxan-4-ylmethyl)-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 81102301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).