4-(2-bromobutyl)-1,2-dimethylbenzene

C12H17Br — CID 63542735

IUPAC4-(2-bromobutyl)-1,2-dimethylbenzene
SMILESCCC(Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H17Br/c1-4-12(13)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeySTUQNBVKWVWVNW-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.02
Rot. Bonds3

About 4-(2-bromobutyl)-1,2-dimethylbenzene

4-(2-bromobutyl)-1,2-dimethylbenzene (PubChem CID 63542735) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 4-(2-bromobutyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(2-bromobutyl)-1,2-dimethylbenzene
PubChem CID63542735
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name4-(2-bromobutyl)-1,2-dimethylbenzene
SMILESCCC(Br)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H17Br/c1-4-12(13)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3
InChIKeySTUQNBVKWVWVNW-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(2-bromobutyl)-1,2-dimethylbenzene 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

4-(3-bromopentyl)-1,2-dimethylbenzene
CID 63472190
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
1-(3,4-dimethylphenyl)-4-ethyl-N-methylhexan-2-amine
CID 82923146
2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole
CID 62539146
4-[2-bromo-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
(2R)-2-[(3,4-dimethylphenyl)methyl]butanoic acid
CID 94240674

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobutyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(2-bromobutyl)-1,2-dimethylbenzene (CID 63542735) is 4-(2-bromobutyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(2-bromobutyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(2-bromobutyl)-1,2-dimethylbenzene is CCC(Br)Cc1ccc(C)c(C)c1.
What is the InChIKey of 4-(2-bromobutyl)-1,2-dimethylbenzene?
The InChIKey is STUQNBVKWVWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-4-12(13)8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3.
What are the key properties of 4-(2-bromobutyl)-1,2-dimethylbenzene?
4-(2-bromobutyl)-1,2-dimethylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobutyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63542735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).