2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene

C18H20Br2 — CID 81476566

IUPAC2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
SMILESCCC(C)c1ccc(C(Br)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H20Br2/c1-4-12(2)14-7-9-15(10-8-14)18(20)16-6-5-13(3)17(19)11-16/h5-12,18H,4H2,1-3H3
InChIKeyBRNCLCSOGGCNIX-UHFFFAOYSA-N
MW396.17 g/mol
LogP6.76
Rot. Bonds4

About 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene

2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene (PubChem CID 81476566) has the molecular formula C18H20Br2 and a molecular weight of 396.17 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
PubChem CID81476566
Molecular FormulaC18H20Br2
Molecular Weight396.17 g/mol
Exact Mass393.99
IUPAC Name2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
SMILESCCC(C)c1ccc(C(Br)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C18H20Br2/c1-4-12(2)14-7-9-15(10-8-14)18(20)16-6-5-13(3)17(19)11-16/h5-12,18H,4H2,1-3H3
InChIKeyBRNCLCSOGGCNIX-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene 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

2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
CID 81476813
4-bromo-2-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene
CID 65311990
4-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-2-fluorobenzene
CID 107991642
5-[bromo-(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1H-indene
CID 81476485
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanol
CID 63426275
1-(3-bromo-4-methylphenyl)-2-ethylbutan-1-amine
CID 105013875
(4-butan-2-ylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43108648
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879999
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
1-(3-bromo-4-methylphenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017369
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The IUPAC name of 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene (CID 81476566) is 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The canonical SMILES for 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene is CCC(C)c1ccc(C(Br)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
The InChIKey is BRNCLCSOGGCNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2/c1-4-12(2)14-7-9-15(10-8-14)18(20)16-6-5-13(3)17(19)11-16/h5-12,18H,4H2,1-3H3.
What are the key properties of 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene?
2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene has a molecular weight of 396.17 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(4-butan-2-ylphenyl)methyl]-1-methylbenzene is sourced from PubChem (CID 81476566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).