1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene

C13H18Br2 — CID 64718331

IUPAC1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
SMILESCC(Br)CC(C)(C)Cc1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-10(14)8-13(2,3)9-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3
InChIKeyGRSZSMODKULLPS-UHFFFAOYSA-N
MW334.10 g/mol
LogP5.19
Rot. Bonds4

About 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene

1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene (PubChem CID 64718331) has the molecular formula C13H18Br2 and a molecular weight of 334.10 g/mol. Its IUPAC name is 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
PubChem CID64718331
Molecular FormulaC13H18Br2
Molecular Weight334.10 g/mol
Exact Mass331.98
IUPAC Name1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
SMILESCC(Br)CC(C)(C)Cc1cccc(Br)c1
InChIInChI=1S/C13H18Br2/c1-10(14)8-13(2,3)9-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3
InChIKeyGRSZSMODKULLPS-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.10
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene 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

5-(3-bromophenyl)-N,4,4-trimethylpentan-2-amine
CID 64715737
5-(3-bromophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 64717647
5-(3-bromophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 64716821
4-(3-bromophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81022084
1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene
CID 64716858
4-(3-bromophenyl)-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 81032768
1-bromo-3-(2-bromo-3,3-dimethylbutyl)benzene
CID 63530904
2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
CID 64718339
1-(3-bromophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115789167
(5-bromo-3,3-dimethylhexyl)benzene
CID 64718338
3-[(3-bromophenyl)methyl]pentan-3-ol
CID 60799504
3-[(3-bromophenyl)methyl]pentan-3-amine
CID 60799234

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene?
The IUPAC name of 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene (CID 64718331) is 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene.
What is the SMILES notation for 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene?
The canonical SMILES for 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene is CC(Br)CC(C)(C)Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene?
The InChIKey is GRSZSMODKULLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2/c1-10(14)8-13(2,3)9-11-5-4-6-12(15)7-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene?
1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene has a molecular weight of 334.10 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene is sourced from PubChem (CID 64718331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).