1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene

C12H16BrClO — CID 142063917

IUPAC1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
SMILESCCc1cc(Br)c(C)cc1OCCCCl
InChIInChI=1S/C12H16BrClO/c1-3-10-8-11(13)9(2)7-12(10)15-6-4-5-14/h7-8H,3-6H2,1-2H3
InChIKeyFQGWBKZEVDLZFJ-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.33
Rot. Bonds5

About 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene

1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene (PubChem CID 142063917) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
PubChem CID142063917
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene
SMILESCCc1cc(Br)c(C)cc1OCCCCl
InChIInChI=1S/C12H16BrClO/c1-3-10-8-11(13)9(2)7-12(10)15-6-4-5-14/h7-8H,3-6H2,1-2H3
InChIKeyFQGWBKZEVDLZFJ-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-ethoxy-2,5-diethylbenzene
CID 146408869
4-bromo-2-(hydroxymethyl)-5-methylphenol;5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoic acid;2-methylpropyl 5-[4-bromo-2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethylpentanoate;2-methylpropyl 5-chloro-2,2-dimethylpentanoate
CID 165111040
fluoro 4-(3-chloropropoxy)-3-ethylbenzoate
CID 174466899
5,6-bis(3-chloropropoxy)-3-ethyl-1-benzothiophene
CID 68659188
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
1-bromo-5-ethyl-2,4-dimethoxybenzene
CID 58764118
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
1-bromo-5-(chloromethyl)-4-fluoro-2-methylbenzene
CID 130090932

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene?
The IUPAC name of 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene (CID 142063917) is 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene?
The canonical SMILES for 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene is CCc1cc(Br)c(C)cc1OCCCCl.
What is the InChIKey of 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene?
The InChIKey is FQGWBKZEVDLZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-3-10-8-11(13)9(2)7-12(10)15-6-4-5-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene?
1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene has a molecular weight of 291.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-chloropropoxy)-5-ethyl-2-methylbenzene is sourced from PubChem (CID 142063917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).