4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene

C18H21BrO — CID 115483026

IUPAC4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccc(OC)cc2)cc1CC
InChIInChI=1S/C18H21BrO/c1-4-13-6-7-16(12-14(13)5-2)18(19)15-8-10-17(20-3)11-9-15/h6-12,18H,4-5H2,1-3H3
InChIKeyMWBGQBIVUKGVPI-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.30
Rot. Bonds5

About 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene

4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene (PubChem CID 115483026) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
PubChem CID115483026
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccc(OC)cc2)cc1CC
InChIInChI=1S/C18H21BrO/c1-4-13-6-7-16(12-14(13)5-2)18(19)15-8-10-17(20-3)11-9-15/h6-12,18H,4-5H2,1-3H3
InChIKeyMWBGQBIVUKGVPI-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.30
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

4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
(3,4-diethylphenyl)-(4-methoxyphenyl)methanamine
CID 115481951
4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
CID 113319229
4-[bromo-(3-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319224
1-[bromo-(4-methoxyphenyl)methyl]-4-propylbenzene
CID 63440600
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
5-[bromo-(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63437562
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
2-bromo-5-[bromo-(3,4-diethylphenyl)methyl]furan
CID 115483045

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene?
The IUPAC name of 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene (CID 115483026) is 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene is CCc1ccc(C(Br)c2ccc(OC)cc2)cc1CC.
What is the InChIKey of 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene?
The InChIKey is MWBGQBIVUKGVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-4-13-6-7-16(12-14(13)5-2)18(19)15-8-10-17(20-3)11-9-15/h6-12,18H,4-5H2,1-3H3.
What are the key properties of 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene?
4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene has a molecular weight of 333.27 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-methoxyphenyl)methyl]-1,2-diethylbenzene is sourced from PubChem (CID 115483026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).