1-bromo-3-(3,3-dimethylbutyl)benzene

C12H17Br — CID 58974913

IUPAC1-bromo-3-(3,3-dimethylbutyl)benzene
SMILESCC(C)(C)CCc1cccc(Br)c1
InChIInChI=1S/C12H17Br/c1-12(2,3)8-7-10-5-4-6-11(13)9-10/h4-6,9H,7-8H2,1-3H3
InChIKeyGTRWYMAYCHVLNP-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.43
Rot. Bonds2

About 1-bromo-3-(3,3-dimethylbutyl)benzene

1-bromo-3-(3,3-dimethylbutyl)benzene (PubChem CID 58974913) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-bromo-3-(3,3-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3,3-dimethylbutyl)benzene
PubChem CID58974913
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-bromo-3-(3,3-dimethylbutyl)benzene
SMILESCC(C)(C)CCc1cccc(Br)c1
InChIInChI=1S/C12H17Br/c1-12(2,3)8-7-10-5-4-6-11(13)9-10/h4-6,9H,7-8H2,1-3H3
InChIKeyGTRWYMAYCHVLNP-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-3-(3,3-dimethylbutyl)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

4-(3-bromophenyl)-2,2-dimethylbutan-1-amine
CID 83549630
1-(3-bromophenyl)-5,5-dimethylhexan-2-amine
CID 62601843
2-(3-bromophenyl)ethanol
CID 2734090
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
1-[[3-(3,3-dimethylbutyl)phenyl]methyl]-3-[(3-methylphenyl)methyl]benzene
CID 140940309
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
1-bromo-3-(tert-butylsulfanylmethyl)benzene
CID 60645629
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
CID 118887194
1-bromo-3-ethylbenzene;ethane
CID 143778556
1-bromo-3-ethylbenzene;methane
CID 158533972
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
1-(3-bromophenyl)-4,4-dimethylpentan-2-ol
CID 63015862

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,3-dimethylbutyl)benzene?
The IUPAC name of 1-bromo-3-(3,3-dimethylbutyl)benzene (CID 58974913) is 1-bromo-3-(3,3-dimethylbutyl)benzene.
What is the SMILES notation for 1-bromo-3-(3,3-dimethylbutyl)benzene?
The canonical SMILES for 1-bromo-3-(3,3-dimethylbutyl)benzene is CC(C)(C)CCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3,3-dimethylbutyl)benzene?
The InChIKey is GTRWYMAYCHVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-12(2,3)8-7-10-5-4-6-11(13)9-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-bromo-3-(3,3-dimethylbutyl)benzene?
1-bromo-3-(3,3-dimethylbutyl)benzene has a molecular weight of 241.17 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,3-dimethylbutyl)benzene is sourced from PubChem (CID 58974913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).