1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene

C15H22Br2O2 — CID 79456113

IUPAC1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
SMILESCOc1ccc(OCCC(CBr)(CBr)C(C)C)cc1
InChIInChI=1S/C15H22Br2O2/c1-12(2)15(10-16,11-17)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyHFQNTTWTDXMRMS-UHFFFAOYSA-N
MW394.15 g/mol
LogP4.90
Rot. Bonds8

About 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene

1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene (PubChem CID 79456113) has the molecular formula C15H22Br2O2 and a molecular weight of 394.15 g/mol. Its IUPAC name is 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene.

Molecular Properties

Compound Name1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
PubChem CID79456113
Molecular FormulaC15H22Br2O2
Molecular Weight394.15 g/mol
Exact Mass392.00
IUPAC Name1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
SMILESCOc1ccc(OCCC(CBr)(CBr)C(C)C)cc1
InChIInChI=1S/C15H22Br2O2/c1-12(2)15(10-16,11-17)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,12H,8-11H2,1-3H3
InChIKeyHFQNTTWTDXMRMS-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.15
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
CID 79456509
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
4-(4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79361726
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
2-[2-(4-methoxyphenoxy)ethyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83150831
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
2-(aminomethyl)-2-[2-(4-methoxyphenoxy)ethyl]-4-methylpentan-1-ol
CID 106507913
4,4-bis(bromomethyl)-1-methoxy-5-methylhexane
CID 79455465
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene?
The IUPAC name of 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene (CID 79456113) is 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene.
What is the SMILES notation for 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene?
The canonical SMILES for 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene is COc1ccc(OCCC(CBr)(CBr)C(C)C)cc1.
What is the InChIKey of 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene?
The InChIKey is HFQNTTWTDXMRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O2/c1-12(2)15(10-16,11-17)8-9-19-14-6-4-13(18-3)5-7-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene?
1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene has a molecular weight of 394.15 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene is sourced from PubChem (CID 79456113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).