3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one

C15H20BrNO3 — CID 63059581

IUPAC3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
SMILESCC(C)CNCc1cccc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H20BrNO3/c1-10(2)8-17-9-11-4-3-5-12(16)14(11)20-13-6-7-19-15(13)18/h3-5,10,13,17H,6-9H2,1-2H3
InChIKeyUQCDRYWWJPJZBA-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one

3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one (PubChem CID 63059581) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
PubChem CID63059581
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
SMILESCC(C)CNCc1cccc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H20BrNO3/c1-10(2)8-17-9-11-4-3-5-12(16)14(11)20-13-6-7-19-15(13)18/h3-5,10,13,17H,6-9H2,1-2H3
InChIKeyUQCDRYWWJPJZBA-UHFFFAOYSA-N
XLogP2.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-chloro-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 112608577
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
3-[2-methoxy-5-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one
CID 63057285
N-[[3-chloro-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115954788
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
CID 112620232
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 63936416
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one?
The IUPAC name of 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one (CID 63059581) is 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one is CC(C)CNCc1cccc(Br)c1OC1CCOC1=O.
What is the InChIKey of 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one?
The InChIKey is UQCDRYWWJPJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(2)8-17-9-11-4-3-5-12(16)14(11)20-13-6-7-19-15(13)18/h3-5,10,13,17H,6-9H2,1-2H3.
What are the key properties of 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one?
3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one has a molecular weight of 342.23 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]oxolan-2-one is sourced from PubChem (CID 63059581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).