4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene

C13H19BrO — CID 59382369

IUPAC4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
SMILESCOCCCCc1cc(CBr)ccc1C
InChIInChI=1S/C13H19BrO/c1-11-6-7-12(10-14)9-13(11)5-3-4-8-15-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyMGDCZISIPUUHBH-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.86
Rot. Bonds6

About 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene

4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene (PubChem CID 59382369) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
PubChem CID59382369
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
SMILESCOCCCCc1cc(CBr)ccc1C
InChIInChI=1S/C13H19BrO/c1-11-6-7-12(10-14)9-13(11)5-3-4-8-15-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyMGDCZISIPUUHBH-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene?
The IUPAC name of 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene (CID 59382369) is 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene.
What is the SMILES notation for 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene?
The canonical SMILES for 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene is COCCCCc1cc(CBr)ccc1C.
What is the InChIKey of 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene?
The InChIKey is MGDCZISIPUUHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-11-6-7-12(10-14)9-13(11)5-3-4-8-15-2/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene?
4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene has a molecular weight of 271.20 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene is sourced from PubChem (CID 59382369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).