1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene

C13H19ClO — CID 63429151

IUPAC1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C(C)(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-5-15-11-8-6-10(7-9-11)12(14)13(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyWHHGLXAYDSGIQG-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.41
Rot. Bonds3

About 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene

1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene (PubChem CID 63429151) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
PubChem CID63429151
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Cl)C(C)(C)C)cc1
InChIInChI=1S/C13H19ClO/c1-5-15-11-8-6-10(7-9-11)12(14)13(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyWHHGLXAYDSGIQG-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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

1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
1-(4-ethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719782
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
amino-(4-ethoxyphenyl)methanol
CID 116939610
1-(4-ethoxyphenyl)-1-N,1-N,2-trimethylpropane-1,2-diamine
CID 116904502
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
1-ethoxy-4-(2-methyl-1-phenylpropyl)benzene
CID 58493580
1-(4-ethoxyphenyl)ethanesulfonyl chloride
CID 114996226
[2-ethoxy-1-(4-ethoxyphenyl)-3,3-dimethylbutyl]hydrazine
CID 105273710
2-(tert-butylamino)-1-(4-ethoxyphenyl)ethanol
CID 62774522
5-[chloro-(4-ethoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63429318

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene?
The IUPAC name of 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene (CID 63429151) is 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene.
What is the SMILES notation for 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene?
The canonical SMILES for 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene is CCOc1ccc(C(Cl)C(C)(C)C)cc1.
What is the InChIKey of 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene?
The InChIKey is WHHGLXAYDSGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-5-15-11-8-6-10(7-9-11)12(14)13(2,3)4/h6-9,12H,5H2,1-4H3.
What are the key properties of 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene?
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene is sourced from PubChem (CID 63429151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).