4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene

C15H23Cl — CID 82084225

IUPAC4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1C(C)CCCl
InChIInChI=1S/C15H23Cl/c1-11-6-7-13(15(3,4)5)10-14(11)12(2)8-9-16/h6-7,10,12H,8-9H2,1-5H3
InChIKeyUWAQIZNDJIYUNB-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.02
Rot. Bonds3

About 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene

4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene (PubChem CID 82084225) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
PubChem CID82084225
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1C(C)CCCl
InChIInChI=1S/C15H23Cl/c1-11-6-7-13(15(3,4)5)10-14(11)12(2)8-9-16/h6-7,10,12H,8-9H2,1-5H3
InChIKeyUWAQIZNDJIYUNB-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.02
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)-3-chloro-N-methylpropan-1-amine
CID 116952746
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
CID 83935565
4-tert-butyl-2-(2-deuteriopropan-2-yl)-1-methylbenzene
CID 157217338
3-amino-1-(5-tert-butyl-2-methylphenyl)propan-1-ol
CID 82048901
4-(5-tert-butyl-2-methylphenyl)-3-methylpentan-1-amine
CID 83935321
2-(5-tert-butyl-2-methylphenyl)-3-methylbutan-1-ol
CID 82083216
4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
CID 82082214
4-tert-butyl-2-(chloromethyl)-1-methylbenzene
CID 524344
2-(5-tert-butyl-2-methylphenyl)pentanenitrile
CID 82081697
3-(5-tert-butyl-2-methylphenyl)hexan-1-ol
CID 112508716
4-(5-tert-butyl-2-methylphenyl)-5-methylhexan-3-one
CID 83935348
1-(5-tert-butyl-2-methylphenyl)-N,N,2-trimethylpropane-1,3-diamine
CID 116904659

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene (CID 82084225) is 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1C(C)CCCl.
What is the InChIKey of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene?
The InChIKey is UWAQIZNDJIYUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-11-6-7-13(15(3,4)5)10-14(11)12(2)8-9-16/h6-7,10,12H,8-9H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene?
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene has a molecular weight of 238.80 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene is sourced from PubChem (CID 82084225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).