2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene

C13H19Cl — CID 70843231

IUPAC2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
SMILESCCC(C)(C)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19Cl/c1-5-13(3,4)9-11-7-6-10(2)12(14)8-11/h6-8H,5,9H2,1-4H3
InChIKeyNVRNEHMJFMQWDZ-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.63
Rot. Bonds3

About 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene

2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene (PubChem CID 70843231) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
PubChem CID70843231
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
SMILESCCC(C)(C)Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19Cl/c1-5-13(3,4)9-11-7-6-10(2)12(14)8-11/h6-8H,5,9H2,1-4H3
InChIKeyNVRNEHMJFMQWDZ-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene?
The IUPAC name of 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene (CID 70843231) is 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene?
The canonical SMILES for 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene is CCC(C)(C)Cc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene?
The InChIKey is NVRNEHMJFMQWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-5-13(3,4)9-11-7-6-10(2)12(14)8-11/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene?
2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene has a molecular weight of 210.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene is sourced from PubChem (CID 70843231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).