4-amino-4-(5-bromo-2-methylphenyl)butan-2-one

C11H14BrNO — CID 116940603

IUPAC4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
SMILESCC(=O)CC(N)c1cc(Br)ccc1C
InChIInChI=1S/C11H14BrNO/c1-7-3-4-9(12)6-10(7)11(13)5-8(2)14/h3-4,6,11H,5,13H2,1-2H3
InChIKeyFWWQXLIYQXAMIQ-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.74
Rot. Bonds3

About 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one

4-amino-4-(5-bromo-2-methylphenyl)butan-2-one (PubChem CID 116940603) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
PubChem CID116940603
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
SMILESCC(=O)CC(N)c1cc(Br)ccc1C
InChIInChI=1S/C11H14BrNO/c1-7-3-4-9(12)6-10(7)11(13)5-8(2)14/h3-4,6,11H,5,13H2,1-2H3
InChIKeyFWWQXLIYQXAMIQ-UHFFFAOYSA-N
XLogP2.74
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851410
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine;hydrochloride
CID 171203844
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
CID 171203851
1-(5-bromo-2-methylphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 115800850
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
(1S)-1-(5-bromo-2-methylphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171223427
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813630
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one?
The IUPAC name of 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one (CID 116940603) is 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one.
What is the SMILES notation for 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one?
The canonical SMILES for 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one is CC(=O)CC(N)c1cc(Br)ccc1C.
What is the InChIKey of 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one?
The InChIKey is FWWQXLIYQXAMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-7-3-4-9(12)6-10(7)11(13)5-8(2)14/h3-4,6,11H,5,13H2,1-2H3.
What are the key properties of 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one?
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one has a molecular weight of 256.14 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2-methylphenyl)butan-2-one is sourced from PubChem (CID 116940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).