4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene

C20H25BrO2 — CID 22875802

IUPAC4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
SMILESCOc1ccc(C[C@@H](CBr)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C20H25BrO2/c1-15(2)18(13-21)11-17-9-10-19(22-3)20(12-17)23-14-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyXERNSOQCNKHAJY-SFHVURJKSA-N
MW377.32 g/mol
LogP5.48
Rot. Bonds8

About 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene

4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene (PubChem CID 22875802) has the molecular formula C20H25BrO2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene.

Molecular Properties

Compound Name4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
PubChem CID22875802
Molecular FormulaC20H25BrO2
Molecular Weight377.32 g/mol
Exact Mass376.10
IUPAC Name4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene
SMILESCOc1ccc(C[C@@H](CBr)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C20H25BrO2/c1-15(2)18(13-21)11-17-9-10-19(22-3)20(12-17)23-14-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14H2,1-3H3/t18-/m0/s1
InChIKeyXERNSOQCNKHAJY-SFHVURJKSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
[(2R,3R)-2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methylphosphanyloxybutoxy]-methylphosphane
CID 155415599
7-[2-(bromomethyl)-3-methylbutyl]-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine
CID 22924630
(4-methoxy-3-phenylmethoxyphenyl)methyl-(1-methoxypropan-2-yl)azanium
CID 4745399
(4-methoxy-3-phenylmethoxyphenyl)methyl-[(2S)-1-methoxypropan-2-yl]azanium
CID 7324300
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
(2R)-4-methoxy-1-(4-methoxy-3-phenylmethoxyphenyl)-3,3-dimethylbutan-2-amine
CID 125466336
tert-butyl N-[4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 74070944
4-(2,2-dimethoxy-2-tritioethyl)-2-methoxy-1-phenylmethoxybenzene
CID 10780824
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene?
The IUPAC name of 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene (CID 22875802) is 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene.
What is the SMILES notation for 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene?
The canonical SMILES for 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene is COc1ccc(C[C@@H](CBr)C(C)C)cc1OCc1ccccc1.
What is the InChIKey of 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene?
The InChIKey is XERNSOQCNKHAJY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25BrO2/c1-15(2)18(13-21)11-17-9-10-19(22-3)20(12-17)23-14-16-7-5-4-6-8-16/h4-10,12,15,18H,11,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene?
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene has a molecular weight of 377.32 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-phenylmethoxybenzene is sourced from PubChem (CID 22875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).