1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one

C15H22BrNO2 — CID 79389968

IUPAC1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)CC(C)(C)O
InChIInChI=1S/C15H22BrNO2/c1-15(2,19)11-17(3)10-4-5-14(18)12-6-8-13(16)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyZKDZDZSGKGXIPG-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.11
Rot. Bonds7

About 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one

1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one (PubChem CID 79389968) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
PubChem CID79389968
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one
SMILESCN(CCCC(=O)c1ccc(Br)cc1)CC(C)(C)O
InChIInChI=1S/C15H22BrNO2/c1-15(2,19)11-17(3)10-4-5-14(18)12-6-8-13(16)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyZKDZDZSGKGXIPG-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromophenyl)phenyl]-4-(dimethylamino)butan-1-one chloride
CID 57388918
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]-N,2-dimethylpropanamide
CID 106916620
1-(4-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
1-(4-bromophenyl)-4-[methyl(pentan-3-yl)amino]butan-1-one
CID 43793128
1-(4-bromophenyl)-4-(N-methylanilino)butan-1-one
CID 43229292
1-(4-bromophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]butan-1-one
CID 43229281
1-(4-bromophenyl)-4-[methyl(oxan-4-ylmethyl)amino]butan-1-one
CID 63711732
4-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)butan-1-one
CID 63567345
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-(4-bromophenyl)-4-[methyl-(2-methylcyclohexyl)amino]butan-1-one
CID 63566115
1-(4-bromophenyl)-4-[methyl(oxan-2-ylmethyl)amino]butan-1-one
CID 61432303
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one?
The IUPAC name of 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one (CID 79389968) is 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one?
The canonical SMILES for 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one is CN(CCCC(=O)c1ccc(Br)cc1)CC(C)(C)O.
What is the InChIKey of 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one?
The InChIKey is ZKDZDZSGKGXIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-15(2,19)11-17(3)10-4-5-14(18)12-6-8-13(16)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one?
1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one has a molecular weight of 328.25 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]butan-1-one is sourced from PubChem (CID 79389968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).