4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene

C13H19BrO — CID 107283981

IUPAC4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
SMILESCc1ccc(Br)cc1OCCC(C)(C)C
InChIInChI=1S/C13H19BrO/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeySTPVGVOTLXSMNV-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.57
Rot. Bonds3

About 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene

4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene (PubChem CID 107283981) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
PubChem CID107283981
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
SMILESCc1ccc(Br)cc1OCCC(C)(C)C
InChIInChI=1S/C13H19BrO/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeySTPVGVOTLXSMNV-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
4-bromo-1-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 107284054
N-[2-(5-bromo-2-methylphenoxy)ethyl]-2-methoxyethanamine
CID 107286415
4-bromo-2-(2-ethylsulfanylethoxy)-1-methylbenzene
CID 107284056

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene?
The IUPAC name of 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene (CID 107283981) is 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene is Cc1ccc(Br)cc1OCCC(C)(C)C.
What is the InChIKey of 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene?
The InChIKey is STPVGVOTLXSMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene?
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene is sourced from PubChem (CID 107283981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).