4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene

C18H20Br2O — CID 66041337

IUPAC4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)Cc1ccccc1C
InChIInChI=1S/C18H20Br2O/c1-13-5-3-4-6-15(13)9-14(12-19)10-16-11-17(20)7-8-18(16)21-2/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyHRARGGMSTMAGCG-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.56
Rot. Bonds6

About 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene

4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene (PubChem CID 66041337) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
PubChem CID66041337
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CBr)Cc1ccccc1C
InChIInChI=1S/C18H20Br2O/c1-13-5-3-4-6-15(13)9-14(12-19)10-16-11-17(20)7-8-18(16)21-2/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyHRARGGMSTMAGCG-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.56
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-2-[3-bromo-2-(2-methylphenyl)propyl]-1-methoxybenzene
CID 79419172
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
2-(5-bromo-2-methoxyphenyl)-1-(2-bromo-3-methylphenyl)ethanamine
CID 107984787
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
2-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene (CID 66041337) is 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene is COc1ccc(Br)cc1CC(CBr)Cc1ccccc1C.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene?
The InChIKey is HRARGGMSTMAGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-13-5-3-4-6-15(13)9-14(12-19)10-16-11-17(20)7-8-18(16)21-2/h3-8,11,14H,9-10,12H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene?
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene has a molecular weight of 412.17 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene is sourced from PubChem (CID 66041337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).