1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene

C16H24Br2 — CID 79456211

IUPAC1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene
SMILESCCCC(C)CC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C16H24Br2/c1-4-5-14(3)10-16(11-17,12-18)15-8-6-13(2)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyMLAGWTBXDYKGIF-UHFFFAOYSA-N
MW376.18 g/mol
LogP5.85
Rot. Bonds7

About 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene

1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene (PubChem CID 79456211) has the molecular formula C16H24Br2 and a molecular weight of 376.18 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene
PubChem CID79456211
Molecular FormulaC16H24Br2
Molecular Weight376.18 g/mol
Exact Mass374.02
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene
SMILESCCCC(C)CC(CBr)(CBr)c1ccc(C)cc1
InChIInChI=1S/C16H24Br2/c1-4-5-14(3)10-16(11-17,12-18)15-8-6-13(2)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyMLAGWTBXDYKGIF-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.18
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(bromomethyl)-4,6-dimethylheptan-2-yl]-4-methylbenzene
CID 114201469
2-(4-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
CID 79447915
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
2-(2-methylpentyl)-2-phenylpropane-1,3-diol
CID 79449866
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
1-[1-bromo-2-(bromomethyl)-4-ethylsulfonylbutan-2-yl]-4-methylbenzene
CID 79455970
1-bromo-2-(bromomethyl)-2,4-dimethylheptane
CID 79453962
1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
1-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-4-methylbenzene
CID 112592553
4-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-1-ethylpyrazole
CID 79456530
2-(2-bromophenyl)-2-(2-methylpentyl)propane-1,3-diol
CID 79446991

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene (CID 79456211) is 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene is CCCC(C)CC(CBr)(CBr)c1ccc(C)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene?
The InChIKey is MLAGWTBXDYKGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2/c1-4-5-14(3)10-16(11-17,12-18)15-8-6-13(2)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene has a molecular weight of 376.18 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-methylheptan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79456211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).