1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene

C12H17Cl — CID 118259234

IUPAC1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
SMILESCc1cccc(Cl)c1CC(C)(C)C
InChIInChI=1S/C12H17Cl/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyBVAJEFYUXQYFSX-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.24
Rot. Bonds1

About 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene

1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene (PubChem CID 118259234) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
PubChem CID118259234
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
SMILESCc1cccc(Cl)c1CC(C)(C)C
InChIInChI=1S/C12H17Cl/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3
InChIKeyBVAJEFYUXQYFSX-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
CID 58149351
CID 140826953
CID 140826953
2-(2-chloro-6-methylphenyl)ethanamine
CID 84731855
2-(2-chloro-6-methylphenyl)acetonitrile
CID 54246120
1-chloro-2-(ethylsulfanylmethyl)-3-methylbenzene
CID 142244239
2-(2,2-dimethylpropyl)-1-(methoxymethoxy)-3-methylbenzene
CID 163974624
(2-chloro-6-methylphenyl)methanesulfonamide
CID 86163288
3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 62739420
3-(2-chloro-6-methylphenyl)propanoic acid
CID 84733648
2-chloro-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 70611022
CID 174042722
CID 174042722
2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene
CID 139980761

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene?
The IUPAC name of 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene (CID 118259234) is 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene.
What is the SMILES notation for 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene?
The canonical SMILES for 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene is Cc1cccc(Cl)c1CC(C)(C)C.
What is the InChIKey of 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene?
The InChIKey is BVAJEFYUXQYFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-9-6-5-7-11(13)10(9)8-12(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene?
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene has a molecular weight of 196.72 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene is sourced from PubChem (CID 118259234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).