1-(1-bromo-2-ethylbutyl)-4-methylbenzene

C13H19Br — CID 63437265

IUPAC1-(1-bromo-2-ethylbutyl)-4-methylbenzene
SMILESCCC(CC)C(Br)c1ccc(C)cc1
InChIInChI=1S/C13H19Br/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h6-9,11,13H,4-5H2,1-3H3
InChIKeySZVVBQWCVASERR-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.87
Rot. Bonds4

About 1-(1-bromo-2-ethylbutyl)-4-methylbenzene

1-(1-bromo-2-ethylbutyl)-4-methylbenzene (PubChem CID 63437265) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(1-bromo-2-ethylbutyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2-ethylbutyl)-4-methylbenzene
PubChem CID63437265
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(1-bromo-2-ethylbutyl)-4-methylbenzene
SMILESCCC(CC)C(Br)c1ccc(C)cc1
InChIInChI=1S/C13H19Br/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h6-9,11,13H,4-5H2,1-3H3
InChIKeySZVVBQWCVASERR-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
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

1-(1-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63440017
1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
1-amino-4-ethyl-2-(4-methylphenyl)hexan-3-ol
CID 65187944
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
4-(1-bromo-2-ethylbutyl)-1,2-dipropoxybenzene
CID 63440246
bromo-(4-methylphenyl)methanamine
CID 22286716
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
1-methyl-4-(1-methylsulfanyl-3-phenylpentan-2-yl)benzene
CID 143022955
1-(1-bromo-2-propylpentyl)-4-chlorobenzene
CID 82987632
1-methyl-4-[(4S)-3-methylheptan-4-yl]benzene
CID 142349807

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-ethylbutyl)-4-methylbenzene?
The IUPAC name of 1-(1-bromo-2-ethylbutyl)-4-methylbenzene (CID 63437265) is 1-(1-bromo-2-ethylbutyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-bromo-2-ethylbutyl)-4-methylbenzene?
The canonical SMILES for 1-(1-bromo-2-ethylbutyl)-4-methylbenzene is CCC(CC)C(Br)c1ccc(C)cc1.
What is the InChIKey of 1-(1-bromo-2-ethylbutyl)-4-methylbenzene?
The InChIKey is SZVVBQWCVASERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-4-11(5-2)13(14)12-8-6-10(3)7-9-12/h6-9,11,13H,4-5H2,1-3H3.
What are the key properties of 1-(1-bromo-2-ethylbutyl)-4-methylbenzene?
1-(1-bromo-2-ethylbutyl)-4-methylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-ethylbutyl)-4-methylbenzene is sourced from PubChem (CID 63437265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).