1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one

C16H22BrNO2 — CID 63712506

IUPAC1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1ccc(Br)cc1)CC1CCCOC1
InChIInChI=1S/C16H22BrNO2/c1-18(11-13-3-2-10-20-12-13)9-8-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyYYSJZUHLTZHLHG-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.38
Rot. Bonds6

About 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one

1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one (PubChem CID 63712506) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
PubChem CID63712506
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1ccc(Br)cc1)CC1CCCOC1
InChIInChI=1S/C16H22BrNO2/c1-18(11-13-3-2-10-20-12-13)9-8-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3
InChIKeyYYSJZUHLTZHLHG-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]propan-1-one
CID 62612491
4-[methyl(oxan-3-ylmethyl)amino]-1-phenylbutan-1-one
CID 63712078
1-(4-bromophenyl)-4-[methyl(oxan-4-ylmethyl)amino]butan-1-one
CID 63711732
1-(4-methoxyphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63712788
2-[methyl(oxan-3-ylmethyl)amino]-1-(4-propan-2-ylphenyl)ethanone
CID 63713462
1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
CID 61432303
1-(3,4-dimethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63713632
1-(4-bromophenyl)-3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]propan-1-one
CID 79312393
1-(2,4-dimethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanone
CID 63713465
1-(3-bromophenyl)-3-[cyclobutylmethyl(methyl)amino]propan-1-one
CID 62862239
4-acetyl-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 75370788
N-methyl-N-(oxan-3-ylmethyl)-4-sulfanylbenzamide
CID 107030003

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one?
The IUPAC name of 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one (CID 63712506) is 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one is CN(CCC(=O)c1ccc(Br)cc1)CC1CCCOC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one?
The InChIKey is YYSJZUHLTZHLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-18(11-13-3-2-10-20-12-13)9-8-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one?
1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[methyl(oxan-3-ylmethyl)amino]propan-1-one is sourced from PubChem (CID 63712506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).