4-tert-butyl-2-(chloromethyl)-1-methylbenzene

C12H17Cl — CID 524344

IUPAC4-tert-butyl-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1CCl
InChIInChI=1S/C12H17Cl/c1-9-5-6-11(12(2,3)4)7-10(9)8-13/h5-7H,8H2,1-4H3
InChIKeyHALFEDSYDFTNIW-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.03
Rot. Bonds1

About 4-tert-butyl-2-(chloromethyl)-1-methylbenzene

4-tert-butyl-2-(chloromethyl)-1-methylbenzene (PubChem CID 524344) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 4-tert-butyl-2-(chloromethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(chloromethyl)-1-methylbenzene
PubChem CID524344
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name4-tert-butyl-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1CCl
InChIInChI=1S/C12H17Cl/c1-9-5-6-11(12(2,3)4)7-10(9)8-13/h5-7H,8H2,1-4H3
InChIKeyHALFEDSYDFTNIW-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

1-(5-tert-butyl-2-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263157
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
N-[(5-tert-butyl-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 82129150
2-(5-tert-butyl-2-methylphenyl)-N-methylethanamine
CID 82126383
N-[(5-tert-butyl-2-methylphenyl)methyl]-N-methylethanamine
CID 115259408
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
N'-[2-(5-tert-butyl-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227143
[2-(5-tert-butyl-2-methylphenyl)ethylamino]methanol
CID 115229280
1-amino-3-(5-tert-butyl-2-methylphenyl)propan-2-ol
CID 116859137
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
N-[(5-tert-butyl-2-methylphenyl)methyl]cyclohexanamine
CID 82132708

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(chloromethyl)-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-(chloromethyl)-1-methylbenzene (CID 524344) is 4-tert-butyl-2-(chloromethyl)-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-(chloromethyl)-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-(chloromethyl)-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1CCl.
What is the InChIKey of 4-tert-butyl-2-(chloromethyl)-1-methylbenzene?
The InChIKey is HALFEDSYDFTNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-9-5-6-11(12(2,3)4)7-10(9)8-13/h5-7H,8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(chloromethyl)-1-methylbenzene?
4-tert-butyl-2-(chloromethyl)-1-methylbenzene has a molecular weight of 196.72 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(chloromethyl)-1-methylbenzene is sourced from PubChem (CID 524344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).