2-(3-chloropropyl)-1,4-diethylbenzene

C13H19Cl — CID 83920895

IUPAC2-(3-chloropropyl)-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(CCCCl)c1
InChIInChI=1S/C13H19Cl/c1-3-11-7-8-12(4-2)13(10-11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyYUKYEADADVIWIV-UHFFFAOYSA-N
MW210.75 g/mol
LogP3.98
Rot. Bonds5

About 2-(3-chloropropyl)-1,4-diethylbenzene

2-(3-chloropropyl)-1,4-diethylbenzene (PubChem CID 83920895) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1,4-diethylbenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-1,4-diethylbenzene
PubChem CID83920895
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name2-(3-chloropropyl)-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(CCCCl)c1
InChIInChI=1S/C13H19Cl/c1-3-11-7-8-12(4-2)13(10-11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3
InChIKeyYUKYEADADVIWIV-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-diethylphenyl)ethanamine
CID 117277667
1-chloro-4-(3-chloropropyl)-2-ethylbenzene
CID 170836970
6-(2,5-diethylphenyl)-2-methylhexan-3-amine
CID 83920903
1,4-diethyl-2-hex-3-ynylbenzene
CID 83920971
2,4-diethyl-1-pent-4-ynylbenzene
CID 123845547
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
1,2-diethyl-4-propylbenzene
CID 54363919
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876
(2,4-diethylphenyl)methanol
CID 21414896
1-[2-[2-(2,4-diethylphenyl)ethoxy]ethyl]-2,4-diethylbenzene
CID 139601632
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
4-(2,5-diethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 65306070

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1,4-diethylbenzene?
The IUPAC name of 2-(3-chloropropyl)-1,4-diethylbenzene (CID 83920895) is 2-(3-chloropropyl)-1,4-diethylbenzene.
What is the SMILES notation for 2-(3-chloropropyl)-1,4-diethylbenzene?
The canonical SMILES for 2-(3-chloropropyl)-1,4-diethylbenzene is CCc1ccc(CC)c(CCCCl)c1.
What is the InChIKey of 2-(3-chloropropyl)-1,4-diethylbenzene?
The InChIKey is YUKYEADADVIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-3-11-7-8-12(4-2)13(10-11)6-5-9-14/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-1,4-diethylbenzene?
2-(3-chloropropyl)-1,4-diethylbenzene has a molecular weight of 210.75 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1,4-diethylbenzene is sourced from PubChem (CID 83920895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).