1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene

C12H16Cl2 — CID 66036089

IUPAC1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
SMILESCCC(C)(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyVRGHZOJYWBOMKC-UHFFFAOYSA-N
MW231.17 g/mol
LogP4.54
Rot. Bonds4

About 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene

1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene (PubChem CID 66036089) has the molecular formula C12H16Cl2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
PubChem CID66036089
Molecular FormulaC12H16Cl2
Molecular Weight231.17 g/mol
Exact Mass230.06
IUPAC Name1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
SMILESCCC(C)(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16Cl2/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3
InChIKeyVRGHZOJYWBOMKC-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 54.54
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

2-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 62720244
1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
1-chloro-4-[2-(chloromethyl)-2,3-dimethylbutyl]benzene
CID 83151864
1-bromo-3-[2-(chloromethyl)-2-methylbutyl]benzene
CID 66036761
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
(2-ethyl-2-methylbutyl)benzene
CID 123641908
2-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 55194901
1-(4-chlorophenyl)-2-N',2-N'-diethylpropane-2,2-diamine
CID 84752651
1-(4-chlorophenyl)-2,3-dimethylpentan-2-ol
CID 60918368
3-(4-chlorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 84721389
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
CID 79447238
1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 79453553

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene?
The IUPAC name of 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene (CID 66036089) is 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene is CCC(C)(CCl)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene?
The InChIKey is VRGHZOJYWBOMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene?
1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene has a molecular weight of 231.17 g/mol, XLogP of 4.54, 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-methylbutyl]benzene is sourced from PubChem (CID 66036089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).