1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene

C14H20Br2O — CID 83152114

IUPAC1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
SMILESCC(C)C(C)(CBr)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H20Br2O/c1-11(2)14(3,10-15)8-9-17-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyUNXAFDZUDSOOMK-UHFFFAOYSA-N
MW364.12 g/mol
LogP5.28
Rot. Bonds6

About 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene

1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene (PubChem CID 83152114) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
PubChem CID83152114
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
SMILESCC(C)C(C)(CBr)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H20Br2O/c1-11(2)14(3,10-15)8-9-17-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3
InChIKeyUNXAFDZUDSOOMK-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.12
LogP ≤ 55.28
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

2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
CID 79450916
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
CID 104568791
2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450187
3-(bromomethyl)-1-ethoxy-3,4-dimethylpentane
CID 83153665
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
CID 79456113
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
4-(4-bromophenoxy)butan-2-ol
CID 112686550
[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
CID 79456509
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
CID 66043443
4-(4-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062663

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene?
The IUPAC name of 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene (CID 83152114) is 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene is CC(C)C(C)(CBr)CCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene?
The InChIKey is UNXAFDZUDSOOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-11(2)14(3,10-15)8-9-17-13-6-4-12(16)5-7-13/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene?
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene has a molecular weight of 364.12 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene is sourced from PubChem (CID 83152114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).