2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine

C14H20BrNO2 — CID 65334383

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine
SMILESCOc1ccc(CC(N)C2CCOCC2)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-17-14-3-2-10(8-12(14)15)9-13(16)11-4-6-18-7-5-11/h2-3,8,11,13H,4-7,9,16H2,1H3
InChIKeyWKBBSWXTWZJEBA-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.75
Rot. Bonds4

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

2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine (PubChem CID 65334383) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine
PubChem CID65334383
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine
SMILESCOc1ccc(CC(N)C2CCOCC2)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-17-14-3-2-10(8-12(14)15)9-13(16)11-4-6-18-7-5-11/h2-3,8,11,13H,4-7,9,16H2,1H3
InChIKeyWKBBSWXTWZJEBA-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanamine
CID 64986507
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65352974
3-(3-bromo-4-methoxyphenyl)-1-cyclopentylpropan-1-amine
CID 113390105
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanamine
CID 60865346
[2-(3-bromo-4-methoxyphenyl)-1-cyclopropylethyl]hydrazine
CID 105202342
2-(3-bromo-4-methylphenyl)-1-cyclopropylethanamine
CID 69076107
2-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromophenyl)ethanamine
CID 107974001
2-(3-methylphenyl)-1-(oxan-4-yl)ethanamine
CID 62905159
1-cycloheptyl-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65398856
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
2-amino-N-(3-bromo-4-methoxyphenyl)-2-(oxan-4-yl)acetamide
CID 120791756
1-(3-bromo-4-methoxyphenyl)-3-propan-2-yloxypropan-2-amine
CID 105110880

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine (CID 65334383) is 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine is COc1ccc(CC(N)C2CCOCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine?
The InChIKey is WKBBSWXTWZJEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-14-3-2-10(8-12(14)15)9-13(16)11-4-6-18-7-5-11/h2-3,8,11,13H,4-7,9,16H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine?
2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine has a molecular weight of 314.22 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 65334383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).