1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone

C13H18BrNO2 — CID 79387300

IUPAC1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC(C)(C)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)10-5-6-12(11(14)7-10)15(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3
InChIKeyUYFFFSGDHWJWGQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.86
Rot. Bonds4

About 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone

1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone (PubChem CID 79387300) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
PubChem CID79387300
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC(C)(C)O)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)10-5-6-12(11(14)7-10)15(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3
InChIKeyUYFFFSGDHWJWGQ-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
4-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzoic acid
CID 79379105
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074
4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
CID 82810214
1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
CID 114949944
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
CID 62907787
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
1-[4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluorophenyl]ethanone
CID 79387843
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808
1-[2-bromo-N-methyl-4-[1-(propylamino)ethyl]anilino]-2-methylpropan-2-ol
CID 79388032
1-[4-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 79390821

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone (CID 79387300) is 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone is CC(=O)c1ccc(N(C)CC(C)(C)O)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone?
The InChIKey is UYFFFSGDHWJWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(16)10-5-6-12(11(14)7-10)15(4)8-13(2,3)17/h5-7,17H,8H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone?
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone has a molecular weight of 300.20 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone is sourced from PubChem (CID 79387300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).