1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene

C13H18Br2O — CID 66043443

IUPAC1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
SMILESCC(C)C(CBr)CCOc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-10(2)11(9-14)7-8-16-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNZXPRWVXYYIOOP-UHFFFAOYSA-N
MW350.09 g/mol
LogP4.89
Rot. Bonds6

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

1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene (PubChem CID 66043443) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
PubChem CID66043443
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene
SMILESCC(C)C(CBr)CCOc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-10(2)11(9-14)7-8-16-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyNZXPRWVXYYIOOP-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 54.89
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]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63522937
4-(4-bromophenoxy)butan-2-ol
CID 112686550
1-[2-(bromomethyl)-3-methylbutoxy]-4-ethoxybenzene
CID 65011648
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
4-[2-(bromomethyl)-3-methylbutoxy]benzonitrile
CID 65012167
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 83141502
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
3-(4-bromophenoxy)-N,N-di(propan-2-yl)propan-1-amine
CID 5262090
1-bromo-4-[2-[2-(bromomethoxy)ethoxy]ethoxy]benzene
CID 172635256

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene?
The IUPAC name of 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene (CID 66043443) is 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene is CC(C)C(CBr)CCOc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene?
The InChIKey is NZXPRWVXYYIOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-10(2)11(9-14)7-8-16-13-5-3-12(15)4-6-13/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene?
1-bromo-4-[3-(bromomethyl)-4-methylpentoxy]benzene has a molecular weight of 350.09 g/mol, XLogP of 4.89, 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)-4-methylpentoxy]benzene is sourced from PubChem (CID 66043443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).