1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one

C15H21BrO — CID 146010752

IUPAC1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C15H21BrO/c1-4-6-12(7-5-2)15(17)13-8-9-14(16)11(3)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyCGARPPLDERWOIE-UHFFFAOYSA-N
MW297.24 g/mol
LogP5.16
Rot. Bonds6

About 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one

1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one (PubChem CID 146010752) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
PubChem CID146010752
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C15H21BrO/c1-4-6-12(7-5-2)15(17)13-8-9-14(16)11(3)10-13/h8-10,12H,4-7H2,1-3H3
InChIKeyCGARPPLDERWOIE-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.24
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-Bromophenacyl bromide
CID 7454
4,4'-Dibromobenzil
CID 96430
p-Bromoacetophenone
CID 7466
3'-Bromoacetophenone
CID 16502
4-Bromobenzophenone
CID 7030
4,4'-Dibromobenzophenone
CID 72868
4'-Bromochalcone
CID 5355204
4-Bromochalcone
CID 5367147
2,2,4'-Tribromoacetophenone
CID 25776
3-Bromobenzophenone
CID 70548
2'-Bromoacetophenone
CID 75060
1-Butanone, 1-(4-bromophenyl)-
CID 78680

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one (CID 146010752) is 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one is CCCC(CCC)C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one?
The InChIKey is CGARPPLDERWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-4-6-12(7-5-2)15(17)13-8-9-14(16)11(3)10-13/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one?
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one has a molecular weight of 297.24 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one is sourced from PubChem (CID 146010752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).