1-bromo-3-(4-methylpentoxymethyl)benzene

C13H19BrO — CID 55219648

IUPAC1-bromo-3-(4-methylpentoxymethyl)benzene
SMILESCC(C)CCCOCc1cccc(Br)c1
InChIInChI=1S/C13H19BrO/c1-11(2)5-4-8-15-10-12-6-3-7-13(14)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3
InChIKeyLKCXZTKICNDYCW-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.40
Rot. Bonds6

About 1-bromo-3-(4-methylpentoxymethyl)benzene

1-bromo-3-(4-methylpentoxymethyl)benzene (PubChem CID 55219648) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-bromo-3-(4-methylpentoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-methylpentoxymethyl)benzene
PubChem CID55219648
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-bromo-3-(4-methylpentoxymethyl)benzene
SMILESCC(C)CCCOCc1cccc(Br)c1
InChIInChI=1S/C13H19BrO/c1-11(2)5-4-8-15-10-12-6-3-7-13(14)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3
InChIKeyLKCXZTKICNDYCW-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-methylpentoxymethyl)benzene?
The IUPAC name of 1-bromo-3-(4-methylpentoxymethyl)benzene (CID 55219648) is 1-bromo-3-(4-methylpentoxymethyl)benzene.
What is the SMILES notation for 1-bromo-3-(4-methylpentoxymethyl)benzene?
The canonical SMILES for 1-bromo-3-(4-methylpentoxymethyl)benzene is CC(C)CCCOCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(4-methylpentoxymethyl)benzene?
The InChIKey is LKCXZTKICNDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-11(2)5-4-8-15-10-12-6-3-7-13(14)9-12/h3,6-7,9,11H,4-5,8,10H2,1-2H3.
What are the key properties of 1-bromo-3-(4-methylpentoxymethyl)benzene?
1-bromo-3-(4-methylpentoxymethyl)benzene has a molecular weight of 271.20 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-methylpentoxymethyl)benzene is sourced from PubChem (CID 55219648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).