1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one

C13H18BrNO — CID 21494535

IUPAC1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one
SMILESCC(C)(NCCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H18BrNO/c1-13(2,12(16)10-14)15-9-8-11-6-4-3-5-7-11/h3-7,15H,8-10H2,1-2H3
InChIKeyFGCJEEJTJIFBHT-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.56
Rot. Bonds6

About 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one

1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one (PubChem CID 21494535) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one.

Molecular Properties

Compound Name1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one
PubChem CID21494535
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one
SMILESCC(C)(NCCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H18BrNO/c1-13(2,12(16)10-14)15-9-8-11-6-4-3-5-7-11/h3-7,15H,8-10H2,1-2H3
InChIKeyFGCJEEJTJIFBHT-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.56
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

1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-methyl-2-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]propanoic acid
CID 65263855
2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
[2-methyl-1-(2-phenylethylamino)propan-2-yl] acetate
CID 150377351
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
ethane;N-(2-phenylethyl)aniline
CID 91194556
2,2-dimethyl-3-(2-phenylethylamino)propanamide
CID 103617251
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one?
The IUPAC name of 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one (CID 21494535) is 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one.
What is the SMILES notation for 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one?
The canonical SMILES for 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one is CC(C)(NCCc1ccccc1)C(=O)CBr.
What is the InChIKey of 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one?
The InChIKey is FGCJEEJTJIFBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2,12(16)10-14)15-9-8-11-6-4-3-5-7-11/h3-7,15H,8-10H2,1-2H3.
What are the key properties of 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one?
1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one has a molecular weight of 284.20 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-3-(2-phenylethylamino)butan-2-one is sourced from PubChem (CID 21494535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).