1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene

C15H23BrO — CID 63474054

IUPAC1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
SMILESCc1cccc(C(CBr)OCCCC(C)C)c1
InChIInChI=1S/C15H23BrO/c1-12(2)6-5-9-17-15(11-16)14-8-4-7-13(3)10-14/h4,7-8,10,12,15H,5-6,9,11H2,1-3H3
InChIKeyXCUJTMYZRKFZPF-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.88
Rot. Bonds7

About 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene

1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene (PubChem CID 63474054) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
PubChem CID63474054
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
SMILESCc1cccc(C(CBr)OCCCC(C)C)c1
InChIInChI=1S/C15H23BrO/c1-12(2)6-5-9-17-15(11-16)14-8-4-7-13(3)10-14/h4,7-8,10,12,15H,5-6,9,11H2,1-3H3
InChIKeyXCUJTMYZRKFZPF-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-fluorobenzene
CID 62108155
N-[2-(4-methylpentoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63475005
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
N-[2-(3-methylbutoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 62106007
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-3-methylbenzene
CID 63475657
2-methyl-N-[2-(3-methylbutoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 63473544
1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
CID 55193250
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
N-methyl-2-(3-methylphenyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106449148
1-(1-bromo-5-methoxy-3-methylpentan-2-yl)-3-methylbenzene
CID 116500337

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene (CID 63474054) is 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene is Cc1cccc(C(CBr)OCCCC(C)C)c1.
What is the InChIKey of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene?
The InChIKey is XCUJTMYZRKFZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-12(2)6-5-9-17-15(11-16)14-8-4-7-13(3)10-14/h4,7-8,10,12,15H,5-6,9,11H2,1-3H3.
What are the key properties of 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene?
1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene is sourced from PubChem (CID 63474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).