1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone

C14H18BrNO2 — CID 82967435

IUPAC1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(C)C1CCOCC1
InChIInChI=1S/C14H18BrNO2/c1-10(17)13-4-3-11(15)9-14(13)16(2)12-5-7-18-8-6-12/h3-4,9,12H,5-8H2,1-2H3
InChIKeyJXTPURKUPZUZOC-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone

1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone (PubChem CID 82967435) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
PubChem CID82967435
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(C)C1CCOCC1
InChIInChI=1S/C14H18BrNO2/c1-10(17)13-4-3-11(15)9-14(13)16(2)12-5-7-18-8-6-12/h3-4,9,12H,5-8H2,1-2H3
InChIKeyJXTPURKUPZUZOC-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
5-bromo-2-methyl-3-[methyl(oxan-4-yl)amino]benzoic acid
CID 70873900
N-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-N-methyloxan-4-amine
CID 82971887
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
CID 129108651
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
N-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-N-methyloxolan-3-amine
CID 82967908
4-bromo-2-N-cyclopropyl-2-N-methylbenzene-1,2-diamine
CID 65343671
1-[2-[cyclohexyl(methyl)amino]phenyl]ethanone
CID 43176964
1-[4-bromo-2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanone
CID 112660451
2-bromo-4-fluoro-N-methyl-N-(oxan-4-yl)benzamide
CID 43611231
1-[5-fluoro-2-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43793203

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone (CID 82967435) is 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone is CC(=O)c1ccc(Br)cc1N(C)C1CCOCC1.
What is the InChIKey of 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone?
The InChIKey is JXTPURKUPZUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(17)13-4-3-11(15)9-14(13)16(2)12-5-7-18-8-6-12/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone?
1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 82967435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).