1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone

C15H20BrNO3 — CID 114949944

IUPAC1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2(O)CCOCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyQUNHBVPKKZHNSL-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.63
Rot. Bonds4

About 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone

1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone (PubChem CID 114949944) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
PubChem CID114949944
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2(O)CCOCC2)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3
InChIKeyQUNHBVPKKZHNSL-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949327
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
5-bromo-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949754
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone (CID 114949944) is 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone is CC(=O)c1ccc(N(C)CC2(O)CCOCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone?
The InChIKey is QUNHBVPKKZHNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11(18)12-3-4-14(13(16)9-12)17(2)10-15(19)5-7-20-8-6-15/h3-4,9,19H,5-8,10H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone?
1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]phenyl]ethanone is sourced from PubChem (CID 114949944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).