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

C13H18BrNO3 — CID 65352974

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
SMILESCOc1ccc(CC(N)C2COCCO2)cc1Br
InChIInChI=1S/C13H18BrNO3/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
InChIKeyQOAJQRBRIXUWSV-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.74
Rot. Bonds4

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

2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine (PubChem CID 65352974) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
PubChem CID65352974
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
SMILESCOc1ccc(CC(N)C2COCCO2)cc1Br
InChIInChI=1S/C13H18BrNO3/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
InChIKeyQOAJQRBRIXUWSV-UHFFFAOYSA-N
XLogP1.74
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxan-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65351095
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine
CID 65334383
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
2-(5-bromo-2-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350705
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-amine
CID 62899973
2-amino-3-(3-bromo-4-methoxyphenyl)propanenitrile
CID 102548362
2-(3-bromo-2,6-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 114167013
(5-bromo-2-methoxyphenyl)-(1,4-dioxan-2-yl)methanol
CID 62803125
2-(3-bromo-4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethanol
CID 115779418
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine (CID 65352974) is 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine is COc1ccc(CC(N)C2COCCO2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine?
The InChIKey is QOAJQRBRIXUWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/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 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine has a molecular weight of 316.19 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine is sourced from PubChem (CID 65352974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).