1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene

C14H20BrClO — CID 83139272

IUPAC1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(CCl)C(C)(C)C)c1
InChIInChI=1S/C14H20BrClO/c1-14(2,3)11(9-16)7-10-8-12(17-4)5-6-13(10)15/h5-6,8,11H,7,9H2,1-4H3
InChIKeySHRWCGWZUHISFX-UHFFFAOYSA-N
MW319.67 g/mol
LogP4.90
Rot. Bonds4

About 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene

1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene (PubChem CID 83139272) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
PubChem CID83139272
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(CCl)C(C)(C)C)c1
InChIInChI=1S/C14H20BrClO/c1-14(2,3)11(9-16)7-10-8-12(17-4)5-6-13(10)15/h5-6,8,11H,7,9H2,1-4H3
InChIKeySHRWCGWZUHISFX-UHFFFAOYSA-N
XLogP4.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 65325556
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
CID 65326952
1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
1-(2-bromo-5-chlorophenyl)-2-(2-bromo-5-methoxyphenyl)ethanol
CID 66157869
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-(2-bromo-5-methoxyphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 116752716
3-(2-bromo-5-methoxyphenyl)-2-(4-chlorophenyl)propan-1-amine
CID 79441367
1-(2-bromo-5-methoxyphenyl)-3-methyl-3-phenylbutan-2-ol
CID 65325300
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
1-(2-bromo-5-methoxyphenyl)pentan-2-amine
CID 65325502
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene (CID 83139272) is 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene is COc1ccc(Br)c(CC(CCl)C(C)(C)C)c1.
What is the InChIKey of 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene?
The InChIKey is SHRWCGWZUHISFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-14(2,3)11(9-16)7-10-8-12(17-4)5-6-13(10)15/h5-6,8,11H,7,9H2,1-4H3.
What are the key properties of 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene?
1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene has a molecular weight of 319.67 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene is sourced from PubChem (CID 83139272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).