2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene

C17H18Br2O — CID 63447563

IUPAC2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Br)Cc1cccc(Br)c1
InChIInChI=1S/C17H18Br2O/c1-3-20-17-8-7-12(2)9-15(17)16(19)11-13-5-4-6-14(18)10-13/h4-10,16H,3,11H2,1-2H3
InChIKeyNQAAHKCJJOEIMF-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.83
Rot. Bonds5

About 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene

2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene (PubChem CID 63447563) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene
PubChem CID63447563
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Br)Cc1cccc(Br)c1
InChIInChI=1S/C17H18Br2O/c1-3-20-17-8-7-12(2)9-15(17)16(19)11-13-5-4-6-14(18)10-13/h4-10,16H,3,11H2,1-2H3
InChIKeyNQAAHKCJJOEIMF-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.83
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

2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447610
3-(3-bromophenyl)-2-(2-ethoxy-5-methylphenyl)propan-1-amine
CID 112538959
4-bromo-2-(1-bromo-2-phenylethyl)-1-ethoxybenzene
CID 63443048
2-bromo-4-[1-bromo-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661726
(1S)-1-[2-[(3-bromophenyl)methoxy]-5-methylphenyl]ethanol
CID 78933642
2-[1-bromo-2-(2-chlorophenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447650
1-[2-[(3-bromophenyl)methoxy]-5-methylphenyl]ethanamine
CID 60887289
[2-(3-bromophenyl)-1-(2-methoxy-5-methylphenyl)ethyl]hydrazine
CID 105202744
2,4-dibromo-1-[bromo-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 107958857
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447968
3-(3-chlorophenyl)-2-(2-ethoxy-5-methylphenyl)propan-1-amine
CID 83974508
(4-bromo-2-methylphenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 62302334

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene?
The IUPAC name of 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene (CID 63447563) is 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene.
What is the SMILES notation for 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene?
The canonical SMILES for 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene is CCOc1ccc(C)cc1C(Br)Cc1cccc(Br)c1.
What is the InChIKey of 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene?
The InChIKey is NQAAHKCJJOEIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-3-20-17-8-7-12(2)9-15(17)16(19)11-13-5-4-6-14(18)10-13/h4-10,16H,3,11H2,1-2H3.
What are the key properties of 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene?
2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene has a molecular weight of 398.14 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene is sourced from PubChem (CID 63447563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).