2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene

C18H21BrO — CID 63447968

IUPAC2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21BrO/c1-5-20-17-9-6-12(2)10-16(17)18(19)15-8-7-13(3)14(4)11-15/h6-11,18H,5H2,1-4H3
InChIKeyCACNEDYELYCQPM-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.49
Rot. Bonds4

About 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene

2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene (PubChem CID 63447968) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
PubChem CID63447968
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C18H21BrO/c1-5-20-17-9-6-12(2)10-16(17)18(19)15-8-7-13(3)14(4)11-15/h6-11,18H,5H2,1-4H3
InChIKeyCACNEDYELYCQPM-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.49
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-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2,4-dibromo-1-[bromo-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 107958857
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene
CID 63447966
(3-bromo-4-methoxyphenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 62302503
2-[1-bromo-2-(3-bromophenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447563
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
1,3-dibromo-5-[bromo-(5-bromo-2-ethoxyphenyl)methyl]benzene
CID 107980915
(4-bromo-2-methylphenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 62302334
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene (CID 63447968) is 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene.
What is the SMILES notation for 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The canonical SMILES for 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene is CCOc1ccc(C)cc1C(Br)c1ccc(C)c(C)c1.
What is the InChIKey of 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The InChIKey is CACNEDYELYCQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-5-20-17-9-6-12(2)10-16(17)18(19)15-8-7-13(3)14(4)11-15/h6-11,18H,5H2,1-4H3.
What are the key properties of 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene?
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene has a molecular weight of 333.27 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene is sourced from PubChem (CID 63447968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).