1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine

C13H18FNO3 — CID 65351095

IUPAC1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CC(N)C2COCCO2)cc1F
InChIInChI=1S/C13H18FNO3/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-17-4-5-18-13/h2-3,6,11,13H,4-5,7-8,15H2,1H3
InChIKeyABEBQRMHFRFAPT-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.12
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine

1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 65351095) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID65351095
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CC(N)C2COCCO2)cc1F
InChIInChI=1S/C13H18FNO3/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-17-4-5-18-13/h2-3,6,11,13H,4-5,7-8,15H2,1H3
InChIKeyABEBQRMHFRFAPT-UHFFFAOYSA-N
XLogP1.12
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65352974
1-cycloheptyl-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65398856
2-(2,5-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65350986
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829604
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
2-(3,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
CID 115875400
1-(3-fluoro-4-methoxyphenyl)-N-methyl-3-(oxolan-3-yl)propan-2-amine
CID 103987074
N-ethyl-2-(3-fluoro-4-methoxyphenyl)-1-(oxolan-3-yl)ethanamine
CID 65330085
2-(3-fluoro-4-methoxyphenyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 115829866
1-(3-fluoro-4-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79051899
3-(3-fluoro-4-methoxyphenyl)-1,1-dimethoxypropan-2-amine
CID 79493441
1-cyclobutyl-3-(3-fluoro-4-methoxyphenyl)propan-2-amine
CID 103168395

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine (CID 65351095) is 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(CC(N)C2COCCO2)cc1F.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is ABEBQRMHFRFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-16-12-3-2-9(6-10(12)14)7-11(15)13-8-17-4-5-18-13/h2-3,6,11,13H,4-5,7-8,15H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine?
1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 255.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 65351095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).