1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene

C13H18Cl2 — CID 83151864

IUPAC1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
SMILESCC(C)C(C)(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2/c1-10(2)13(3,9-14)8-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyKUVYHBYRKAKOFX-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.78
Rot. Bonds4

About 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene

1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene (PubChem CID 83151864) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
PubChem CID83151864
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
SMILESCC(C)C(C)(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18Cl2/c1-10(2)13(3,9-14)8-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyKUVYHBYRKAKOFX-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.78
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

4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
CID 66036089
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
1-(4-chlorophenyl)-2,3-dimethylpentan-2-ol
CID 60918368
2-[(4-ethylphenyl)methyl]-2,3-dimethylbutan-1-ol
CID 83150614
2-[(4-chloro-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 107895015
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 83151720
3-(4-chlorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 84721389
[1-(4-chlorophenyl)-2-methylpropan-2-yl] butanoate
CID 118892554
2-bromo-6-(4-chlorophenyl)-5,5-dimethylhexan-3-one
CID 12870627
(2R)-2-amino-N-[1-(4-chlorophenyl)-2-methylpropan-2-yl]propanamide
CID 163242373
1-[2-(chloromethyl)-2,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349945

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene?
The IUPAC name of 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene (CID 83151864) is 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene is CC(C)C(C)(CCl)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene?
The InChIKey is KUVYHBYRKAKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-10(2)13(3,9-14)8-11-4-6-12(15)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene?
1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene has a molecular weight of 245.19 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene is sourced from PubChem (CID 83151864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).