1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone

C16H22BrNO2 — CID 116541300

IUPAC1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H22BrNO2/c1-9-4-10(2)6-13(5-9)20-16-14(11(3)19)7-12(17)8-15(16)18/h7-10,13H,4-6,18H2,1-3H3
InChIKeyJJTLGGNTGONMOZ-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.44
Rot. Bonds3

About 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone

1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 116541300) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
PubChem CID116541300
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1cc(Br)cc(N)c1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H22BrNO2/c1-9-4-10(2)6-13(5-9)20-16-14(11(3)19)7-12(17)8-15(16)18/h7-10,13H,4-6,18H2,1-3H3
InChIKeyJJTLGGNTGONMOZ-UHFFFAOYSA-N
XLogP4.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone (CID 116541300) is 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1cc(Br)cc(N)c1OC1CC(C)CC(C)C1.
What is the InChIKey of 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is JJTLGGNTGONMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-9-4-10(2)6-13(5-9)20-16-14(11(3)19)7-12(17)8-15(16)18/h7-10,13H,4-6,18H2,1-3H3.
What are the key properties of 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 340.26 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 116541300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).