1-[2-(bromomethyl)octyl]-3-methylbenzene

C16H25Br — CID 66040903

IUPAC1-[2-(bromomethyl)octyl]-3-methylbenzene
SMILESCCCCCCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C16H25Br/c1-3-4-5-6-9-16(13-17)12-15-10-7-8-14(2)11-15/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3
InChIKeyLUEJXQOOQTWJBB-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.52
Rot. Bonds8

About 1-[2-(bromomethyl)octyl]-3-methylbenzene

1-[2-(bromomethyl)octyl]-3-methylbenzene (PubChem CID 66040903) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)octyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)octyl]-3-methylbenzene
PubChem CID66040903
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-[2-(bromomethyl)octyl]-3-methylbenzene
SMILESCCCCCCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C16H25Br/c1-3-4-5-6-9-16(13-17)12-15-10-7-8-14(2)11-15/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3
InChIKeyLUEJXQOOQTWJBB-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
1-[2-(bromomethyl)octyl]-3-chlorobenzene
CID 66042522
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
CID 66041509
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-(3-methylphenyl)undecan-2-ylhydrazine
CID 105208921
1-bromo-4-[2-(bromomethyl)decyl]benzene
CID 66042495
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)octyl]-3-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)octyl]-3-methylbenzene (CID 66040903) is 1-[2-(bromomethyl)octyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)octyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)octyl]-3-methylbenzene is CCCCCCC(CBr)Cc1cccc(C)c1.
What is the InChIKey of 1-[2-(bromomethyl)octyl]-3-methylbenzene?
The InChIKey is LUEJXQOOQTWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-3-4-5-6-9-16(13-17)12-15-10-7-8-14(2)11-15/h7-8,10-11,16H,3-6,9,12-13H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)octyl]-3-methylbenzene?
1-[2-(bromomethyl)octyl]-3-methylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)octyl]-3-methylbenzene is sourced from PubChem (CID 66040903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).