3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one

C12H16BrNO2 — CID 115113444

IUPAC3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
SMILESCc1c(C)c(C(=O)CCN)c(C)c(Br)c1O
InChIInChI=1S/C12H16BrNO2/c1-6-7(2)12(16)11(13)8(3)10(6)9(15)4-5-14/h16H,4-5,14H2,1-3H3
InChIKeyUGQLQLGXYZQUIM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one

3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one (PubChem CID 115113444) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
PubChem CID115113444
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
SMILESCc1c(C)c(C(=O)CCN)c(C)c(Br)c1O
InChIInChI=1S/C12H16BrNO2/c1-6-7(2)12(16)11(13)8(3)10(6)9(15)4-5-14/h16H,4-5,14H2,1-3H3
InChIKeyUGQLQLGXYZQUIM-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one (CID 115113444) is 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one is Cc1c(C)c(C(=O)CCN)c(C)c(Br)c1O.
What is the InChIKey of 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one?
The InChIKey is UGQLQLGXYZQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-6-7(2)12(16)11(13)8(3)10(6)9(15)4-5-14/h16H,4-5,14H2,1-3H3.
What are the key properties of 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one?
3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one has a molecular weight of 286.17 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one is sourced from PubChem (CID 115113444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).