(4-bromo-5-methylhexan-3-yl)benzene

C13H19Br — CID 79298678

IUPAC(4-bromo-5-methylhexan-3-yl)benzene
SMILESCCC(c1ccccc1)C(Br)C(C)C
InChIInChI=1S/C13H19Br/c1-4-12(13(14)10(2)3)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3
InChIKeyLOBVRAYGEIBKND-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.60
Rot. Bonds4

About (4-bromo-5-methylhexan-3-yl)benzene

(4-bromo-5-methylhexan-3-yl)benzene (PubChem CID 79298678) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is (4-bromo-5-methylhexan-3-yl)benzene.

Molecular Properties

Compound Name(4-bromo-5-methylhexan-3-yl)benzene
PubChem CID79298678
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name(4-bromo-5-methylhexan-3-yl)benzene
SMILESCCC(c1ccccc1)C(Br)C(C)C
InChIInChI=1S/C13H19Br/c1-4-12(13(14)10(2)3)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3
InChIKeyLOBVRAYGEIBKND-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.60
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

[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
(2S)-3-phenylpentan-2-ol
CID 45048673
3-methyl-5-phenylheptan-4-amine
CID 105017445
3-phenyl-N-propylpentan-2-amine
CID 66438754
[(3R)-4-methylhex-5-yn-3-yl]benzene;propane;hydroiodide
CID 143352483
1-(1-bromo-2-phenylbutyl)-4-fluorobenzene
CID 63437368
1-bromoethylbenzene
CID 11454
5-methyl-3-phenyloctan-4-ol
CID 107894691
3,4-diphenylhexanoic acid
CID 153127747
(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
(6,7-dibromo-2-methylheptan-3-yl)benzene
CID 13067248
(1-bromo-4-ethyl-2-methylhexyl)benzene
CID 104846558

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylhexan-3-yl)benzene?
The IUPAC name of (4-bromo-5-methylhexan-3-yl)benzene (CID 79298678) is (4-bromo-5-methylhexan-3-yl)benzene.
What is the SMILES notation for (4-bromo-5-methylhexan-3-yl)benzene?
The canonical SMILES for (4-bromo-5-methylhexan-3-yl)benzene is CCC(c1ccccc1)C(Br)C(C)C.
What is the InChIKey of (4-bromo-5-methylhexan-3-yl)benzene?
The InChIKey is LOBVRAYGEIBKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-4-12(13(14)10(2)3)11-8-6-5-7-9-11/h5-10,12-13H,4H2,1-3H3.
What are the key properties of (4-bromo-5-methylhexan-3-yl)benzene?
(4-bromo-5-methylhexan-3-yl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylhexan-3-yl)benzene is sourced from PubChem (CID 79298678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).