(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone

C16H21BrO2 — CID 163620031

IUPAC(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone
SMILESCOC1CCC(C)(C(=O)c2cc(Br)ccc2C)CC1
InChIInChI=1S/C16H21BrO2/c1-11-4-5-12(17)10-14(11)15(18)16(2)8-6-13(19-3)7-9-16/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHNHMZASZLJUACN-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.54
Rot. Bonds3

About (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone

(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone (PubChem CID 163620031) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone
PubChem CID163620031
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone
SMILESCOC1CCC(C)(C(=O)c2cc(Br)ccc2C)CC1
InChIInChI=1S/C16H21BrO2/c1-11-4-5-12(17)10-14(11)15(18)16(2)8-6-13(19-3)7-9-16/h4-5,10,13H,6-9H2,1-3H3
InChIKeyHNHMZASZLJUACN-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methylbenzamide
CID 113252943
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
(2,5-dimethylphenyl)-(1-methylcyclohexyl)methanone
CID 106826512
[(E)-2-(2,5-dimethylphenyl)-1-(4-methoxy-1-methylcyclohexyl)-3-oxobut-1-enyl] ethyl carbonate
CID 70991670
2,5-dibromo-N-(3-methoxycyclobutyl)benzamide
CID 104920723
5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
CID 104956752
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
5-bromo-2-methyl-N-(3-methylcyclopentyl)benzamide
CID 114546768
1-[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]ethanone
CID 114341240
(5-bromo-2-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 65308017
(2,5-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 116750353
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone (CID 163620031) is (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone is COC1CCC(C)(C(=O)c2cc(Br)ccc2C)CC1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone?
The InChIKey is HNHMZASZLJUACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-11-4-5-12(17)10-14(11)15(18)16(2)8-6-13(19-3)7-9-16/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone?
(5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone has a molecular weight of 325.25 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(4-methoxy-1-methylcyclohexyl)methanone is sourced from PubChem (CID 163620031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).