2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene

C13H19ClO — CID 83933609

IUPAC2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(C)CCCl
InChIInChI=1S/C13H19ClO/c1-4-15-13-6-5-10(2)9-12(13)11(3)7-8-14/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyOBVMXMNCOHTFMH-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.13
Rot. Bonds5

About 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene

2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene (PubChem CID 83933609) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
PubChem CID83933609
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(C)CCCl
InChIInChI=1S/C13H19ClO/c1-4-15-13-6-5-10(2)9-12(13)11(3)7-8-14/h5-6,9,11H,4,7-8H2,1-3H3
InChIKeyOBVMXMNCOHTFMH-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-propoxybenzene
CID 83935565
2-(1-chloropropan-2-yl)-1-methoxy-4-methylbenzene
CID 13450101
2-(aminomethyl)-4-(2-ethoxy-5-methylphenyl)pentan-1-ol
CID 83933625
4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
CID 83939415
2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
CID 83933223
1-(2-ethoxy-5-methylphenyl)-N,2-dimethylpentan-1-amine
CID 62303499
1-(2-ethoxy-5-methylphenyl)octan-1-amine
CID 63505684
1-(2-ethoxy-5-methylphenyl)-N-methylpentan-1-amine
CID 62302323

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene?
The IUPAC name of 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene (CID 83933609) is 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene.
What is the SMILES notation for 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene?
The canonical SMILES for 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene is CCOc1ccc(C)cc1C(C)CCCl.
What is the InChIKey of 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene?
The InChIKey is OBVMXMNCOHTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-4-15-13-6-5-10(2)9-12(13)11(3)7-8-14/h5-6,9,11H,4,7-8H2,1-3H3.
What are the key properties of 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene?
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene has a molecular weight of 226.75 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene is sourced from PubChem (CID 83933609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).