2-(1-chloropropyl)-1-ethoxy-4-methylbenzene

C12H17ClO — CID 62302672

IUPAC2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)CC
InChIInChI=1S/C12H17ClO/c1-4-11(13)10-8-9(3)6-7-12(10)14-5-2/h6-8,11H,4-5H2,1-3H3
InChIKeyZRBFYTAYKNKHEU-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.08
Rot. Bonds4

About 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene

2-(1-chloropropyl)-1-ethoxy-4-methylbenzene (PubChem CID 62302672) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
PubChem CID62302672
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)CC
InChIInChI=1S/C12H17ClO/c1-4-11(13)10-8-9(3)6-7-12(10)14-5-2/h6-8,11H,4-5H2,1-3H3
InChIKeyZRBFYTAYKNKHEU-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.08
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

(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
CID 82215395
1-(2-ethoxy-5-methylphenyl)-N-ethylpropan-1-amine
CID 62301989
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
2-[chloro(cyclopentyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447510
1-chloro-2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-3-fluorobenzene
CID 63447690
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63444048
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 79206729
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873
2-(1-chloro-2-methyl-2-phenylpropyl)-1-ethoxy-4-methylbenzene
CID 63444274
1-(2-ethoxy-5-methylphenyl)-N,2-diethylbutan-1-amine
CID 63505527

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene?
The IUPAC name of 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene (CID 62302672) is 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene.
What is the SMILES notation for 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene?
The canonical SMILES for 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene is CCOc1ccc(C)cc1C(Cl)CC.
What is the InChIKey of 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene?
The InChIKey is ZRBFYTAYKNKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-4-11(13)10-8-9(3)6-7-12(10)14-5-2/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene?
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene has a molecular weight of 212.72 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropyl)-1-ethoxy-4-methylbenzene is sourced from PubChem (CID 62302672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).