2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene

C14H21Cl — CID 63431896

IUPAC2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)CC(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-9(2)6-13(15)14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3
InChIKeyFEZHWDCLTDBMTE-UHFFFAOYSA-N
MW224.77 g/mol
LogP4.94
Rot. Bonds3

About 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene

2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene (PubChem CID 63431896) has the molecular formula C14H21Cl and a molecular weight of 224.77 g/mol. Its IUPAC name is 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene
PubChem CID63431896
Molecular FormulaC14H21Cl
Molecular Weight224.77 g/mol
Exact Mass224.13
IUPAC Name2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)CC(C)C)c(C)c1
InChIInChI=1S/C14H21Cl/c1-9(2)6-13(15)14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3
InChIKeyFEZHWDCLTDBMTE-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.77
LogP ≤ 54.94
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-(1-chloropentyl)-1,3,5-trimethylbenzene
CID 63431372
4-methyl-2-(2,4,6-trimethylphenyl)pentan-1-ol
CID 82079911
[3-methyl-1-(2,4,6-trimethylphenyl)butyl]hydrazine
CID 105282755
2-(3-chloropentan-2-yl)-1,3,5-trimethylbenzene
CID 79307998
chloro-(2,4,6-trimethylphenyl)methanamine
CID 116947745
2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene
CID 106879819
2-methyl-N-[1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 43097444
2-(2,4,6-trimethylphenyl)propan-1-ol
CID 64989562
2-[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]oxolane
CID 65157706
2-(1-chloro-2-propylpentyl)-1,3,5-trimethylbenzene
CID 82987069
3-(1-chloro-3-methylpentyl)-1,2,4,5-tetramethylbenzene
CID 114876027
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene?
The IUPAC name of 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene (CID 63431896) is 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene is Cc1cc(C)c(C(Cl)CC(C)C)c(C)c1.
What is the InChIKey of 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene?
The InChIKey is FEZHWDCLTDBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-9(2)6-13(15)14-11(4)7-10(3)8-12(14)5/h7-9,13H,6H2,1-5H3.
What are the key properties of 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene?
2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene has a molecular weight of 224.77 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene is sourced from PubChem (CID 63431896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).