1-(4-bromopentan-2-yl)-2,3-dimethylbenzene

C13H19Br — CID 64718581

IUPAC1-(4-bromopentan-2-yl)-2,3-dimethylbenzene
SMILESCc1cccc(C(C)CC(C)Br)c1C
InChIInChI=1S/C13H19Br/c1-9-6-5-7-13(12(9)4)10(2)8-11(3)14/h5-7,10-11H,8H2,1-4H3
InChIKeyTZMYDJPVRFEHRW-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.58
Rot. Bonds3

About 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene

1-(4-bromopentan-2-yl)-2,3-dimethylbenzene (PubChem CID 64718581) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(4-bromopentan-2-yl)-2,3-dimethylbenzene
PubChem CID64718581
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(4-bromopentan-2-yl)-2,3-dimethylbenzene
SMILESCc1cccc(C(C)CC(C)Br)c1C
InChIInChI=1S/C13H19Br/c1-9-6-5-7-13(12(9)4)10(2)8-11(3)14/h5-7,10-11H,8H2,1-4H3
InChIKeyTZMYDJPVRFEHRW-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene?
The IUPAC name of 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene (CID 64718581) is 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene.
What is the SMILES notation for 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene?
The canonical SMILES for 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene is Cc1cccc(C(C)CC(C)Br)c1C.
What is the InChIKey of 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene?
The InChIKey is TZMYDJPVRFEHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-9-6-5-7-13(12(9)4)10(2)8-11(3)14/h5-7,10-11H,8H2,1-4H3.
What are the key properties of 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene?
1-(4-bromopentan-2-yl)-2,3-dimethylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopentan-2-yl)-2,3-dimethylbenzene is sourced from PubChem (CID 64718581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).