1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one

C12H16BrNO — CID 116923854

IUPAC1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCCC(CNC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO/c1-3-9(8-14-2)12(15)10-4-6-11(13)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyLUAJITDYIFIPCA-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.88
Rot. Bonds5

About 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one

1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one (PubChem CID 116923854) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one
PubChem CID116923854
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one
SMILESCCC(CNC)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO/c1-3-9(8-14-2)12(15)10-4-6-11(13)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyLUAJITDYIFIPCA-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10354356
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1-(4-Bromophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 2978552
1-Propanone, 1-(4-bromophenyl)-3-(dimethylamino)-, hydrochloride (1:1)
CID 200186
2-Amino-1-(4-bromophenyl)ethan-1-one hydrochloride
CID 2798216
4-Bromomethcathinone
CID 10421832
4-Bromoethcathinone
CID 82100370
2-(N-Cyclopentylamino)-3''-bromopropiophenone
CID 45141380
2-Amino-1-(4-bromophenyl)ethanone
CID 21639
1-(3-Bromophenyl)-3-(dimethylamino)-1-propanone hydrochloride
CID 2939125
1-(4-Bromo-3-methylphenyl)-2-(tert-butylamino)propan-1-one
CID 44543265

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one (CID 116923854) is 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one is CCC(CNC)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one?
The InChIKey is LUAJITDYIFIPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-9(8-14-2)12(15)10-4-6-11(13)7-5-10/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one?
1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one has a molecular weight of 270.17 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(methylaminomethyl)butan-1-one is sourced from PubChem (CID 116923854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).