1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene

C15H22BrClO — CID 103018331

IUPAC1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene
SMILESCOC(C)(C)CCC(CCl)Cc1ccccc1Br
InChIInChI=1S/C15H22BrClO/c1-15(2,18-3)9-8-12(11-17)10-13-6-4-5-7-14(13)16/h4-7,12H,8-11H2,1-3H3
InChIKeyYEPRZYXJSKGSDF-UHFFFAOYSA-N
MW333.70 g/mol
LogP5.05
Rot. Bonds7

About 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene

1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene (PubChem CID 103018331) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene
PubChem CID103018331
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene
SMILESCOC(C)(C)CCC(CCl)Cc1ccccc1Br
InChIInChI=1S/C15H22BrClO/c1-15(2,18-3)9-8-12(11-17)10-13-6-4-5-7-14(13)16/h4-7,12H,8-11H2,1-3H3
InChIKeyYEPRZYXJSKGSDF-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.70
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene?
The IUPAC name of 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene (CID 103018331) is 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene is COC(C)(C)CCC(CCl)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene?
The InChIKey is YEPRZYXJSKGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO/c1-15(2,18-3)9-8-12(11-17)10-13-6-4-5-7-14(13)16/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene?
1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene has a molecular weight of 333.70 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(chloromethyl)-5-methoxy-5-methylhexyl]benzene is sourced from PubChem (CID 103018331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).