1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone

C15H20BrNO3 — CID 116603234

IUPAC1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2(CN)CCOCC2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-19-13-3-2-11(8-12(13)16)9-14(18)15(10-17)4-6-20-7-5-15/h2-3,8H,4-7,9-10,17H2,1H3
InChIKeyLLJXMANWTVKDBP-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.32
Rot. Bonds5

About 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone

1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 116603234) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID116603234
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2(CN)CCOCC2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-19-13-3-2-11(8-12(13)16)9-14(18)15(10-17)4-6-20-7-5-15/h2-3,8H,4-7,9-10,17H2,1H3
InChIKeyLLJXMANWTVKDBP-UHFFFAOYSA-N
XLogP2.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
4-(aminomethyl)-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methyloxane-4-carboxamide
CID 120927235
4-(aminomethyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]oxane-4-carboxamide
CID 120919849
[4-(aminomethyl)oxan-4-yl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116603132
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxane-4-carboxamide
CID 71972857
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
CID 64982207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone (CID 116603234) is 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2(CN)CCOCC2)cc1Br.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is LLJXMANWTVKDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-19-13-3-2-11(8-12(13)16)9-14(18)15(10-17)4-6-20-7-5-15/h2-3,8H,4-7,9-10,17H2,1H3.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 116603234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).