2-(3-bromopropyl)-4-ethyl-1-methylbenzene

C12H17Br — CID 118842202

IUPAC2-(3-bromopropyl)-4-ethyl-1-methylbenzene
SMILESCCc1ccc(C)c(CCCBr)c1
InChIInChI=1S/C12H17Br/c1-3-11-7-6-10(2)12(9-11)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyLOMMBQNEQXKGLJ-UHFFFAOYSA-N
MW241.17 g/mol
LogP3.88
Rot. Bonds4

About 2-(3-bromopropyl)-4-ethyl-1-methylbenzene

2-(3-bromopropyl)-4-ethyl-1-methylbenzene (PubChem CID 118842202) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-(3-bromopropyl)-4-ethyl-1-methylbenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-4-ethyl-1-methylbenzene
PubChem CID118842202
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name2-(3-bromopropyl)-4-ethyl-1-methylbenzene
SMILESCCc1ccc(C)c(CCCBr)c1
InChIInChI=1S/C12H17Br/c1-3-11-7-6-10(2)12(9-11)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3
InChIKeyLOMMBQNEQXKGLJ-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 53.88
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

4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
2-(3-bromopropyl)-4-iodo-1-methylbenzene
CID 118825169
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
CID 118836620
2-(3-bromopropyl)-1-methyl-4-(trifluoromethyl)benzene
CID 134621822
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
4-(5-ethyl-2-methylphenyl)butan-2-imine
CID 137467922
4-(3-bromopropyl)-2-ethyl-1-iodobenzene
CID 118835842
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-4-ethyl-1-methylbenzene?
The IUPAC name of 2-(3-bromopropyl)-4-ethyl-1-methylbenzene (CID 118842202) is 2-(3-bromopropyl)-4-ethyl-1-methylbenzene.
What is the SMILES notation for 2-(3-bromopropyl)-4-ethyl-1-methylbenzene?
The canonical SMILES for 2-(3-bromopropyl)-4-ethyl-1-methylbenzene is CCc1ccc(C)c(CCCBr)c1.
What is the InChIKey of 2-(3-bromopropyl)-4-ethyl-1-methylbenzene?
The InChIKey is LOMMBQNEQXKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-3-11-7-6-10(2)12(9-11)5-4-8-13/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-(3-bromopropyl)-4-ethyl-1-methylbenzene?
2-(3-bromopropyl)-4-ethyl-1-methylbenzene has a molecular weight of 241.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-4-ethyl-1-methylbenzene is sourced from PubChem (CID 118842202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).