3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one

C11H14BrNO3 — CID 117464810

IUPAC3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1cc(C)c(Br)c(C(=O)CCN)c1O
InChIInChI=1S/C11H14BrNO3/c1-6-5-8(16-2)11(15)9(10(6)12)7(14)3-4-13/h5,15H,3-4,13H2,1-2H3
InChIKeyPAGMVPDBXGPXIH-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.00
Rot. Bonds4

About 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one

3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one (PubChem CID 117464810) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
PubChem CID117464810
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1cc(C)c(Br)c(C(=O)CCN)c1O
InChIInChI=1S/C11H14BrNO3/c1-6-5-8(16-2)11(15)9(10(6)12)7(14)3-4-13/h5,15H,3-4,13H2,1-2H3
InChIKeyPAGMVPDBXGPXIH-UHFFFAOYSA-N
XLogP2.00
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(2-bromo-6-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117461043
3-amino-1-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)propan-1-one
CID 117471471
2-amino-1-(2-hydroxy-3-methoxy-5,6-dimethylphenyl)ethanone
CID 117298533
3-amino-1-(2-bromo-5-methoxy-3-methylphenyl)propan-1-one
CID 84809538
3-amino-1-(6-bromo-3-hydroxy-2,4-dimethylphenyl)propan-1-one
CID 117432655
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
3-amino-1-(5-bromo-2-fluoro-6-hydroxy-3-methylphenyl)propan-1-one
CID 84810800
3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
CID 115113444
3-amino-1-(2-bromo-3,5-dimethylphenyl)propan-1-one
CID 84805179
3-amino-1-(2-bromo-4,6-dimethylphenyl)propan-1-one
CID 84805177
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(2-bromo-4-hydroxy-5-methoxyphenyl)propan-1-one
CID 117437436

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one (CID 117464810) is 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one is COc1cc(C)c(Br)c(C(=O)CCN)c1O.
What is the InChIKey of 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one?
The InChIKey is PAGMVPDBXGPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-6-5-8(16-2)11(15)9(10(6)12)7(14)3-4-13/h5,15H,3-4,13H2,1-2H3.
What are the key properties of 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one?
3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one has a molecular weight of 288.14 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 117464810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).