(3-bromo-2-methylhexyl)benzene

C13H19Br — CID 83051885

IUPAC(3-bromo-2-methylhexyl)benzene
SMILESCCCC(Br)C(C)Cc1ccccc1
InChIInChI=1S/C13H19Br/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3
InChIKeyJLVUNKYUGONVLV-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.43
Rot. Bonds5

About (3-bromo-2-methylhexyl)benzene

(3-bromo-2-methylhexyl)benzene (PubChem CID 83051885) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is (3-bromo-2-methylhexyl)benzene.

Molecular Properties

Compound Name(3-bromo-2-methylhexyl)benzene
PubChem CID83051885
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name(3-bromo-2-methylhexyl)benzene
SMILESCCCC(Br)C(C)Cc1ccccc1
InChIInChI=1S/C13H19Br/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3
InChIKeyJLVUNKYUGONVLV-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.43
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

(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
3-methyl-1-phenylhexan-2-ol
CID 63018482
2,3-dimethylbutylbenzene
CID 12054035
2-bromotridecylbenzene
CID 65427778
N,N-dibenzyl-2-methyl-1-phenylhexan-3-amine
CID 142069158
2-methyl-1-phenyltetradecan-3-ol;hydrate
CID 173347610
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
methane;2-methylpropylbenzene;pentane
CID 162015938
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
ethane;2-methylheptylbenzene
CID 142204161
2-methyl-1-phenyl-N-propylpentan-3-amine
CID 63561010

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylhexyl)benzene?
The IUPAC name of (3-bromo-2-methylhexyl)benzene (CID 83051885) is (3-bromo-2-methylhexyl)benzene.
What is the SMILES notation for (3-bromo-2-methylhexyl)benzene?
The canonical SMILES for (3-bromo-2-methylhexyl)benzene is CCCC(Br)C(C)Cc1ccccc1.
What is the InChIKey of (3-bromo-2-methylhexyl)benzene?
The InChIKey is JLVUNKYUGONVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-3-7-13(14)11(2)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3.
What are the key properties of (3-bromo-2-methylhexyl)benzene?
(3-bromo-2-methylhexyl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylhexyl)benzene is sourced from PubChem (CID 83051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).