2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one

C12H15BrO2 — CID 134618730

IUPAC2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
SMILESCCc1cc(CO)ccc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2/c1-3-10-6-9(7-14)4-5-11(10)12(15)8(2)13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyZTRDPJSAOHSBPI-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.71
Rot. Bonds4

About 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one

2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one (PubChem CID 134618730) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
PubChem CID134618730
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
SMILESCCc1cc(CO)ccc1C(=O)C(C)Br
InChIInChI=1S/C12H15BrO2/c1-3-10-6-9(7-14)4-5-11(10)12(15)8(2)13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyZTRDPJSAOHSBPI-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[5-(hydroxymethyl)-2-methylphenyl]propan-1-one
CID 131216691
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
CID 170838047
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
1-[2-amino-4-(chloromethyl)phenyl]-2-bromopropan-1-one
CID 118804129
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
CID 131091270
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
[2-ethyl-4-(hydroxymethyl)phenyl]boronic acid
CID 175955829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one (CID 134618730) is 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one is CCc1cc(CO)ccc1C(=O)C(C)Br.
What is the InChIKey of 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one?
The InChIKey is ZTRDPJSAOHSBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-10-6-9(7-14)4-5-11(10)12(15)8(2)13/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one?
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one has a molecular weight of 271.15 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one is sourced from PubChem (CID 134618730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).