2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene

C13H19ClO — CID 118835911

IUPAC2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene
SMILESCCOc1cccc(CC)c1CCCCl
InChIInChI=1S/C13H19ClO/c1-3-11-7-5-9-13(15-4-2)12(11)8-6-10-14/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyMXDBEBKHMURWHG-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.82
Rot. Bonds6

About 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene

2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene (PubChem CID 118835911) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene
PubChem CID118835911
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene
SMILESCCOc1cccc(CC)c1CCCCl
InChIInChI=1S/C13H19ClO/c1-3-11-7-5-9-13(15-4-2)12(11)8-6-10-14/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeyMXDBEBKHMURWHG-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.82
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-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
CID 118802073
2-(2-ethyl-6-methoxyphenyl)ethanol
CID 143738643
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
1-ethoxy-2-ethyl-3-methoxybenzene
CID 155116289
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
1-ethyl-2-octyl-3-phenoxybenzene
CID 141216641
4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117321755
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
1-(2-chloroethoxy)-2-ethylbenzene
CID 43173826
1-(3-chloropropyl)-2-ethyl-3-iodobenzene
CID 118818907
1-(2-ethoxy-6-ethylphenyl)ethanone
CID 147544535
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene?
The IUPAC name of 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene (CID 118835911) is 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene.
What is the SMILES notation for 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene?
The canonical SMILES for 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene is CCOc1cccc(CC)c1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene?
The InChIKey is MXDBEBKHMURWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-3-11-7-5-9-13(15-4-2)12(11)8-6-10-14/h5,7,9H,3-4,6,8,10H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene?
2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-ethoxy-3-ethylbenzene is sourced from PubChem (CID 118835911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).