1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one

C13H17BrO3 — CID 117484933

IUPAC1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
SMILESCOc1ccc(Br)c(CC(C)=O)c1OC(C)C
InChIInChI=1S/C13H17BrO3/c1-8(2)17-13-10(7-9(3)15)11(14)5-6-12(13)16-4/h5-6,8H,7H2,1-4H3
InChIKeyHLZOINHZZGVURG-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.38
Rot. Bonds5

About 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one

1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one (PubChem CID 117484933) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
PubChem CID117484933
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
SMILESCOc1ccc(Br)c(CC(C)=O)c1OC(C)C
InChIInChI=1S/C13H17BrO3/c1-8(2)17-13-10(7-9(3)15)11(14)5-6-12(13)16-4/h5-6,8H,7H2,1-4H3
InChIKeyHLZOINHZZGVURG-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-2-fluoro-4-methoxy-3-propan-2-yloxybenzene
CID 125116564
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
3-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-2-methylbenzoic acid
CID 66543787
4-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylamino]-3-methylbenzoic acid
CID 66543812
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66537459
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537508
2-amino-2-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)ethanol
CID 117489330
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66537304
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one?
The IUPAC name of 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one (CID 117484933) is 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one.
What is the SMILES notation for 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one?
The canonical SMILES for 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one is COc1ccc(Br)c(CC(C)=O)c1OC(C)C.
What is the InChIKey of 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one?
The InChIKey is HLZOINHZZGVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8(2)17-13-10(7-9(3)15)11(14)5-6-12(13)16-4/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one?
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one has a molecular weight of 301.18 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one is sourced from PubChem (CID 117484933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).