3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one

C15H20BrNO4 — CID 60888907

IUPAC3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
SMILESCOc1cc(CNC(C)C)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H20BrNO4/c1-9(2)17-8-10-6-11(16)14(13(7-10)19-3)21-12-4-5-20-15(12)18/h6-7,9,12,17H,4-5,8H2,1-3H3
InChIKeyIJSGSCHBUKDBBV-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.65
Rot. Bonds6

About 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one

3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one (PubChem CID 60888907) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
PubChem CID60888907
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
SMILESCOc1cc(CNC(C)C)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H20BrNO4/c1-9(2)17-8-10-6-11(16)14(13(7-10)19-3)21-12-4-5-20-15(12)18/h6-7,9,12,17H,4-5,8H2,1-3H3
InChIKeyIJSGSCHBUKDBBV-UHFFFAOYSA-N
XLogP2.65
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
CID 60889471
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81390961
3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 104664493
3-[2-methoxy-5-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
CID 63057285
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
CID 110905821
[(3S)-2-oxooxolan-3-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7456670
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one (CID 60888907) is 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one is COc1cc(CNC(C)C)cc(Br)c1OC1CCOC1=O.
What is the InChIKey of 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one?
The InChIKey is IJSGSCHBUKDBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(2)17-8-10-6-11(16)14(13(7-10)19-3)21-12-4-5-20-15(12)18/h6-7,9,12,17H,4-5,8H2,1-3H3.
What are the key properties of 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one?
3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one has a molecular weight of 358.23 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 60888907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).