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

C13H19ClO — CID 43135637

IUPAC1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(OCCCl)c1
InChIInChI=1S/C13H19ClO/c1-10-5-6-11(13(2,3)4)12(9-10)15-8-7-14/h5-6,9H,7-8H2,1-4H3
InChIKeyOWUHGMCTECKVCR-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.91
Rot. Bonds3

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

1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene (PubChem CID 43135637) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
PubChem CID43135637
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(OCCCl)c1
InChIInChI=1S/C13H19ClO/c1-10-5-6-11(13(2,3)4)12(9-10)15-8-7-14/h5-6,9H,7-8H2,1-4H3
InChIKeyOWUHGMCTECKVCR-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.91
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-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
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CID 106802628
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
CID 126571041
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
CID 2299817
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
1-tert-butyl-2-(2,2-dimethoxyethoxy)-4-methylbenzene
CID 66222531
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butan-1-ol
CID 64811237
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene?
The IUPAC name of 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene (CID 43135637) is 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene is Cc1ccc(C(C)(C)C)c(OCCCl)c1.
What is the InChIKey of 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene?
The InChIKey is OWUHGMCTECKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-10-5-6-11(13(2,3)4)12(9-10)15-8-7-14/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene?
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene is sourced from PubChem (CID 43135637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).