4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one

C12H16BrNO2 — CID 116956001

IUPAC4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
SMILESCNC(CC(C)=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO2/c1-8(15)6-11(14-2)10-7-9(13)4-5-12(10)16-3/h4-5,7,11,14H,6H2,1-3H3
InChIKeyWKGJSJMDEGFBHQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.70
Rot. Bonds5

About 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one

4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one (PubChem CID 116956001) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
PubChem CID116956001
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
SMILESCNC(CC(C)=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO2/c1-8(15)6-11(14-2)10-7-9(13)4-5-12(10)16-3/h4-5,7,11,14H,6H2,1-3H3
InChIKeyWKGJSJMDEGFBHQ-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
CID 116953728
5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1-(5-bromo-2-methoxyphenyl)-N-methylnonan-1-amine
CID 65448568
N-[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 82124397
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 43480073
2-(5-bromo-2-methoxyphenyl)-2-(butan-2-ylamino)ethanol
CID 61050211
N-[1-(5-bromo-2-methoxyphenyl)ethyl]hydroxylamine
CID 130061479
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
1-(5-bromo-2-methoxyphenyl)-N-methyl-2-pyrrolidin-2-ylethanamine
CID 116951457
1-(5-bromo-2-methoxyphenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 43480061
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one (CID 116956001) is 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one is CNC(CC(C)=O)c1cc(Br)ccc1OC.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one?
The InChIKey is WKGJSJMDEGFBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(15)6-11(14-2)10-7-9(13)4-5-12(10)16-3/h4-5,7,11,14H,6H2,1-3H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one?
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one has a molecular weight of 286.17 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116956001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).