2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene

C13H19BrO — CID 106681362

IUPAC2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)cc(C)c1CC(C)CBr
InChIInChI=1S/C13H19BrO/c1-9-5-11(3)12(6-10(2)8-14)13(7-9)15-4/h5,7,10H,6,8H2,1-4H3
InChIKeyQPRQBCBVNSPGBI-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.89
Rot. Bonds4

About 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene

2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene (PubChem CID 106681362) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene
PubChem CID106681362
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene
SMILESCOc1cc(C)cc(C)c1CC(C)CBr
InChIInChI=1S/C13H19BrO/c1-9-5-11(3)12(6-10(2)8-14)13(7-9)15-4/h5,7,10H,6,8H2,1-4H3
InChIKeyQPRQBCBVNSPGBI-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.89
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-methoxy-4,6-dimethylphenyl)methyl]-3-methylbutan-1-amine
CID 116931118
2-ethyl-1-methoxy-3,5-dimethylbenzene;propane
CID 170973865
3-(2-methoxy-4,6-dimethylphenyl)-N-propan-2-ylpropan-1-amine
CID 98783993
5-(4-methoxy-2,3,6-trimethylphenyl)-4-methylpentan-2-amine
CID 83939352
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203222
1-(2-methoxy-4,6-dimethylphenyl)-2-methylpropan-2-amine
CID 82470482
N-[(2,6-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 145435829
1-(3-bromo-2-methylpropyl)-3-fluoro-5-methylbenzene
CID 79704131
(2,6-dimethoxy-4-methylphenyl)methanamine
CID 58024962
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
N-(bromomethyl)-2-methoxy-N,4,6-trimethylaniline
CID 115261763

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene?
The IUPAC name of 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene (CID 106681362) is 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene.
What is the SMILES notation for 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene?
The canonical SMILES for 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene is COc1cc(C)cc(C)c1CC(C)CBr.
What is the InChIKey of 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene?
The InChIKey is QPRQBCBVNSPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-9-5-11(3)12(6-10(2)8-14)13(7-9)15-4/h5,7,10H,6,8H2,1-4H3.
What are the key properties of 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene?
2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylpropyl)-1-methoxy-3,5-dimethylbenzene is sourced from PubChem (CID 106681362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).