2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane

C14H19BrO2 — CID 58572474

IUPAC2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OCC1CO1)c1cccc(C)c1Br
InChIInChI=1S/C14H19BrO2/c1-3-5-13(17-9-11-8-16-11)12-7-4-6-10(2)14(12)15/h4,6-7,11,13H,3,5,8-9H2,1-2H3/t11?,13-/m1/s1
InChIKeyUDHDFEASTPAYJD-GLGOKHISSA-N
MW299.21 g/mol
LogP4.01
Rot. Bonds6

About 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane

2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane (PubChem CID 58572474) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
PubChem CID58572474
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane
SMILESCCC[C@@H](OCC1CO1)c1cccc(C)c1Br
InChIInChI=1S/C14H19BrO2/c1-3-5-13(17-9-11-8-16-11)12-7-4-6-10(2)14(12)15/h4,6-7,11,13H,3,5,8-9H2,1-2H3/t11?,13-/m1/s1
InChIKeyUDHDFEASTPAYJD-GLGOKHISSA-N
XLogP4.01
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-(2-bromo-3-methoxyphenyl)butoxy]methyl]oxirane
CID 58572465
CID 89046388
CID 89046388
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
ethyl (E)-3-[2-methyl-6-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]butyl]phenyl]prop-2-enoate
CID 58580925
ethyl 3-[2-methoxy-6-[(1R)-1-(oxiran-2-ylmethoxy)butyl]phenyl]prop-2-enoate
CID 123516226
(2R)-2-[[(1R)-1-(2-bromo-3-chlorophenyl)ethoxy]methyl]oxirane
CID 58572701
2-[bis(2,6-dimethylphenyl)methoxymethyl]oxirane
CID 14810466
(2R)-2-[[(1R)-1-[2-bromo-3-(difluoromethoxy)phenyl]ethoxy]methyl]oxirane
CID 58572534
2-methyl-3-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenol
CID 89046389
(2S)-2-[[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethoxy]methyl]oxirane
CID 97179986
(2R)-2-[[(1R)-1-(2-bromo-3-fluoro-4-methylphenyl)ethoxy]methyl]oxirane
CID 58572447
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179841

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane?
The IUPAC name of 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane (CID 58572474) is 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane.
What is the SMILES notation for 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane?
The canonical SMILES for 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane is CCC[C@@H](OCC1CO1)c1cccc(C)c1Br.
What is the InChIKey of 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane?
The InChIKey is UDHDFEASTPAYJD-GLGOKHISSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-3-5-13(17-9-11-8-16-11)12-7-4-6-10(2)14(12)15/h4,6-7,11,13H,3,5,8-9H2,1-2H3/t11?,13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane?
2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane has a molecular weight of 299.21 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-bromo-3-methylphenyl)butoxy]methyl]oxirane is sourced from PubChem (CID 58572474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).