4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene

C13H19Br — CID 63542558

IUPAC4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
SMILESCc1ccc(CC(Br)C(C)C)cc1C
InChIInChI=1S/C13H19Br/c1-9(2)13(14)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3
InChIKeyXJUZJNBLSBZSAY-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.27
Rot. Bonds3

About 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene

4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene (PubChem CID 63542558) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
PubChem CID63542558
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
SMILESCc1ccc(CC(Br)C(C)C)cc1C
InChIInChI=1S/C13H19Br/c1-9(2)13(14)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3
InChIKeyXJUZJNBLSBZSAY-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
CID 66035218
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
CID 66041895

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene (CID 63542558) is 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene is Cc1ccc(CC(Br)C(C)C)cc1C.
What is the InChIKey of 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene?
The InChIKey is XJUZJNBLSBZSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-9(2)13(14)8-12-6-5-10(3)11(4)7-12/h5-7,9,13H,8H2,1-4H3.
What are the key properties of 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene?
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63542558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).