[2,2-bis(chloromethyl)-3-methylbutyl]benzene

C13H18Cl2 — CID 79447601

IUPAC[2,2-bis(chloromethyl)-3-methylbutyl]benzene
SMILESCC(C)C(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C13H18Cl2/c1-11(2)13(9-14,10-15)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeySJNOTQSOMDYUIU-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.35
Rot. Bonds5

About [2,2-bis(chloromethyl)-3-methylbutyl]benzene

[2,2-bis(chloromethyl)-3-methylbutyl]benzene (PubChem CID 79447601) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is [2,2-bis(chloromethyl)-3-methylbutyl]benzene.

Molecular Properties

Compound Name[2,2-bis(chloromethyl)-3-methylbutyl]benzene
PubChem CID79447601
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name[2,2-bis(chloromethyl)-3-methylbutyl]benzene
SMILESCC(C)C(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C13H18Cl2/c1-11(2)13(9-14,10-15)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeySJNOTQSOMDYUIU-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.35
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-[2,2-bis(chloromethyl)-3-methylbutyl]-4-fluorobenzene
CID 79447880
2,2-dimethylpropane;2,2-dimethylpropylbenzene;2,2,3-trimethylbutane
CID 159235518
(2S)-2,3-dimethyl-1-phenylbutan-2-amine
CID 93299297
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
CID 141150481
ethane;(2-methyl-2-propan-2-yloxypropyl)benzene
CID 156811529
2-amino-1-phenylbutane-2,3-diol
CID 175388454
3-methyl-1,4-diphenylbutane-2,2-diamine
CID 22904156
chloro-tris(2-methyl-1-phenylpropan-2-yl)stannane
CID 70459923
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
(2-fluoro-2-methylpropyl)benzene
CID 14343442
2,2-dimethylpropylbenzene;methanol
CID 157125736

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(chloromethyl)-3-methylbutyl]benzene?
The IUPAC name of [2,2-bis(chloromethyl)-3-methylbutyl]benzene (CID 79447601) is [2,2-bis(chloromethyl)-3-methylbutyl]benzene.
What is the SMILES notation for [2,2-bis(chloromethyl)-3-methylbutyl]benzene?
The canonical SMILES for [2,2-bis(chloromethyl)-3-methylbutyl]benzene is CC(C)C(CCl)(CCl)Cc1ccccc1.
What is the InChIKey of [2,2-bis(chloromethyl)-3-methylbutyl]benzene?
The InChIKey is SJNOTQSOMDYUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-11(2)13(9-14,10-15)8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of [2,2-bis(chloromethyl)-3-methylbutyl]benzene?
[2,2-bis(chloromethyl)-3-methylbutyl]benzene has a molecular weight of 245.19 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(chloromethyl)-3-methylbutyl]benzene is sourced from PubChem (CID 79447601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).