1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene

C14H20Br2O — CID 66049343

IUPAC1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
SMILESCCCC(C)(CBr)CCOc1cccc(Br)c1
InChIInChI=1S/C14H20Br2O/c1-3-7-14(2,11-15)8-9-17-13-6-4-5-12(16)10-13/h4-6,10H,3,7-9,11H2,1-2H3
InChIKeyLJJLFXYWCNYGPT-UHFFFAOYSA-N
MW364.12 g/mol
LogP5.42
Rot. Bonds7

About 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene

1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene (PubChem CID 66049343) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene.

Molecular Properties

Compound Name1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
PubChem CID66049343
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
SMILESCCCC(C)(CBr)CCOc1cccc(Br)c1
InChIInChI=1S/C14H20Br2O/c1-3-7-14(2,11-15)8-9-17-13-6-4-5-12(16)10-13/h4-6,10H,3,7-9,11H2,1-2H3
InChIKeyLJJLFXYWCNYGPT-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.12
LogP ≤ 55.42
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-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
CID 63509767
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
N-[2-(3-bromophenoxy)ethyl]-N-butylbutan-1-amine
CID 55026914
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
1-bromo-3-ethoxybenzene;ethane
CID 143900364
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
CID 115927228
1-bromo-3-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68762100
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene?
The IUPAC name of 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene (CID 66049343) is 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene.
What is the SMILES notation for 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene?
The canonical SMILES for 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene is CCCC(C)(CBr)CCOc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene?
The InChIKey is LJJLFXYWCNYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-3-7-14(2,11-15)8-9-17-13-6-4-5-12(16)10-13/h4-6,10H,3,7-9,11H2,1-2H3.
What are the key properties of 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene?
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene has a molecular weight of 364.12 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene is sourced from PubChem (CID 66049343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).