2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane

C23H35Cl — CID 162057738

IUPAC2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane
SMILESC.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H15Cl.C11H16.CH4/c1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;/h5-7H,1-4H3;5-8H,1-4H3;1H4
InChIKeyYZKIBAPDDGNVBJ-UHFFFAOYSA-N
MW346.99 g/mol
LogP7.87
Rot. Bonds

About 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane

2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane (PubChem CID 162057738) has the molecular formula C23H35Cl and a molecular weight of 346.99 g/mol. Its IUPAC name is 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane.

Molecular Properties

Compound Name2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane
PubChem CID162057738
Molecular FormulaC23H35Cl
Molecular Weight346.99 g/mol
Exact Mass346.24
IUPAC Name2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane
SMILESC.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C
InChIInChI=1S/C11H15Cl.C11H16.CH4/c1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;/h5-7H,1-4H3;5-8H,1-4H3;1H4
InChIKeyYZKIBAPDDGNVBJ-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.99
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
1-tert-butyl-2-methylbenzene;N,N-dimethylmethanamine;ethane
CID 157275483
2-tert-butyl-3-chloroaniline
CID 68787063
2-tert-butyl-6-methylphenol;methane
CID 159779150
2-tert-butyl-1-chloro-3-phenylbenzene
CID 54287160
1-(2-tert-butylphenyl)-2,3-dichlorobenzene
CID 67807125
2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-methylbenzene;4-tert-butyl-1-methyl-2-(trifluoromethyl)benzene;methane
CID 157262280
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
1-tert-butyl-2,4-bis(trifluoromethyl)benzene;1-tert-butyl-4-chloro-2-methylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;2-tert-butyl-1,3-dichlorobenzene;1-tert-butyl-2,3-dimethoxybenzene;2-tert-butyl-1,3-dimethylbenzene;1-tert-butyl-2-methoxybenzene
CID 158848030
2-(2,6-dichlorophenyl)propane-2-thiol
CID 146376660
5-bromo-2-tert-butyl-1-methyl-3-propan-2-ylbenzene;2-tert-butyl-1-chloro-3-methylbenzene;2-tert-butyl-1,5-dichloro-3-methylbenzene;2-tert-butyl-1,5-dimethyl-3-propan-2-ylbenzene;bis(1-tert-butyl-2-methylbenzene);1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;1,5-dibromo-2-tert-butyl-3-methylbenzene
CID 159829532
2-tert-butyl-6-methylphenol
CID 16678

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane?
The IUPAC name of 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane (CID 162057738) is 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane.
What is the SMILES notation for 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane?
The canonical SMILES for 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane is C.Cc1cccc(Cl)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane?
The InChIKey is YZKIBAPDDGNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl.C11H16.CH4/c1-8-6-5-7-9(12)10(8)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;/h5-7H,1-4H3;5-8H,1-4H3;1H4.
What are the key properties of 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane?
2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane has a molecular weight of 346.99 g/mol, XLogP of 7.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-chloro-3-methylbenzene;1-tert-butyl-2-methylbenzene;methane is sourced from PubChem (CID 162057738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).