2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one

C16H21BrO2 — CID 65323404

IUPAC2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C16H21BrO2/c1-3-11-4-7-16(18)13(8-11)9-12-10-14(19-2)5-6-15(12)17/h5-6,10-11,13H,3-4,7-9H2,1-2H3
InChIKeyMPDRTXLRJWWSOH-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.40
Rot. Bonds4

About 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one

2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one (PubChem CID 65323404) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
PubChem CID65323404
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2cc(OC)ccc2Br)C1
InChIInChI=1S/C16H21BrO2/c1-3-11-4-7-16(18)13(8-11)9-12-10-14(19-2)5-6-15(12)17/h5-6,10-11,13H,3-4,7-9H2,1-2H3
InChIKeyMPDRTXLRJWWSOH-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399488
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 104679407
1-bromo-2-[(3-ethylcyclohexyl)oxymethyl]-4-methoxybenzene
CID 65326433
2-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399256
3-[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-amine
CID 65326004
1-[(2-bromo-5-methoxyphenyl)methyl]-5-propylazepan-2-one
CID 65326420
[1-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103353134
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
3-[(2-bromo-5-methoxyphenyl)methyl]-N-propylcycloheptan-1-amine
CID 65326445
2-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylcyclohexan-1-one
CID 103173452
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-propylcyclohexan-1-one
CID 104792635

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one (CID 65323404) is 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(Cc2cc(OC)ccc2Br)C1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one?
The InChIKey is MPDRTXLRJWWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-11-4-7-16(18)13(8-11)9-12-10-14(19-2)5-6-15(12)17/h5-6,10-11,13H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one?
2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one has a molecular weight of 325.25 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 65323404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).