1-(bromomethyl)-4-ethylbenzene;ethylbenzene

C17H21Br — CID 157176611

IUPAC1-(bromomethyl)-4-ethylbenzene;ethylbenzene
SMILESCCc1ccc(CBr)cc1.CCc1ccccc1
InChIInChI=1S/C9H11Br.C8H10/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3;3-7H,2H2,1H3
InChIKeyAOBUOUIRTXXGLT-UHFFFAOYSA-N
MW305.26 g/mol
LogP5.39
Rot. Bonds3

About 1-(bromomethyl)-4-ethylbenzene;ethylbenzene

1-(bromomethyl)-4-ethylbenzene;ethylbenzene (PubChem CID 157176611) has the molecular formula C17H21Br and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethylbenzene;ethylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-ethylbenzene;ethylbenzene
PubChem CID157176611
Molecular FormulaC17H21Br
Molecular Weight305.26 g/mol
Exact Mass304.08
IUPAC Name1-(bromomethyl)-4-ethylbenzene;ethylbenzene
SMILESCCc1ccc(CBr)cc1.CCc1ccccc1
InChIInChI=1S/C9H11Br.C8H10/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3;3-7H,2H2,1H3
InChIKeyAOBUOUIRTXXGLT-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.26
LogP ≤ 55.39
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

ethane;ethylbenzene
CID 90887003
ethane;ethylbenzene;propane
CID 91199618
ethylcyclodecapentaene
CID 90861705
ethane;ethylbenzene;methanol
CID 90833594
ethylbenzene;molybdenum
CID 161189179
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene;methoxymethane
CID 91307642
ethylbenzene;propane;hydroiodide
CID 142182216
1,4-diethylbenzene;ethane
CID 91207141
1-benzyl-4-ethylbenzene;methane
CID 144571765
ethane;ethylbenzene;toluene
CID 159408087
ethylazanium;ethylbenzene
CID 163634184

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-ethylbenzene;ethylbenzene?
The IUPAC name of 1-(bromomethyl)-4-ethylbenzene;ethylbenzene (CID 157176611) is 1-(bromomethyl)-4-ethylbenzene;ethylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-ethylbenzene;ethylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-ethylbenzene;ethylbenzene is CCc1ccc(CBr)cc1.CCc1ccccc1.
What is the InChIKey of 1-(bromomethyl)-4-ethylbenzene;ethylbenzene?
The InChIKey is AOBUOUIRTXXGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br.C8H10/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8/h3-6H,2,7H2,1H3;3-7H,2H2,1H3.
What are the key properties of 1-(bromomethyl)-4-ethylbenzene;ethylbenzene?
1-(bromomethyl)-4-ethylbenzene;ethylbenzene has a molecular weight of 305.26 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-ethylbenzene;ethylbenzene is sourced from PubChem (CID 157176611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).