1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene

C17H27BrO — CID 65011104

IUPAC1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
SMILESCCCC(CBr)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H27BrO/c1-6-7-14(11-18)12-19-16-9-8-15(10-13(16)2)17(3,4)5/h8-10,14H,6-7,11-12H2,1-5H3
InChIKeyUMBSCKUCCXGYOA-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.48
Rot. Bonds6

About 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene

1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene (PubChem CID 65011104) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
PubChem CID65011104
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
SMILESCCCC(CBr)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H27BrO/c1-6-7-14(11-18)12-19-16-9-8-15(10-13(16)2)17(3,4)5/h8-10,14H,6-7,11-12H2,1-5H3
InChIKeyUMBSCKUCCXGYOA-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene (CID 65011104) is 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene is CCCC(CBr)COc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene?
The InChIKey is UMBSCKUCCXGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-6-7-14(11-18)12-19-16-9-8-15(10-13(16)2)17(3,4)5/h8-10,14H,6-7,11-12H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene?
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene has a molecular weight of 327.31 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene is sourced from PubChem (CID 65011104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).