1-(1-bromo-2-methylbutyl)-4-ethoxybenzene

C13H19BrO — CID 63436936

IUPAC1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)C(C)CC)cc1
InChIInChI=1S/C13H19BrO/c1-4-10(3)13(14)11-6-8-12(9-7-11)15-5-2/h6-10,13H,4-5H2,1-3H3
InChIKeyRSRPOIJDMWVUNF-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.57
Rot. Bonds5

About 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene

1-(1-bromo-2-methylbutyl)-4-ethoxybenzene (PubChem CID 63436936) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
PubChem CID63436936
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)C(C)CC)cc1
InChIInChI=1S/C13H19BrO/c1-4-10(3)13(14)11-6-8-12(9-7-11)15-5-2/h6-10,13H,4-5H2,1-3H3
InChIKeyRSRPOIJDMWVUNF-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-2-methylbutan-1-amine
CID 12771706
2-(4-ethoxyphenyl)-3-methylpentanenitrile
CID 79445729
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
2-(4-ethoxyphenyl)pentan-3-amine
CID 79308575
1-ethoxy-4-(4-methylpentan-2-yl)benzene
CID 57011514
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
amino-(4-ethoxyphenyl)methanol
CID 116939610

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene?
The IUPAC name of 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene (CID 63436936) is 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene.
What is the SMILES notation for 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene?
The canonical SMILES for 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene is CCOc1ccc(C(Br)C(C)CC)cc1.
What is the InChIKey of 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene?
The InChIKey is RSRPOIJDMWVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-10(3)13(14)11-6-8-12(9-7-11)15-5-2/h6-10,13H,4-5H2,1-3H3.
What are the key properties of 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene?
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-methylbutyl)-4-ethoxybenzene is sourced from PubChem (CID 63436936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).