2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene

C17H19BrO3 — CID 61096492

IUPAC2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2ccccc2C)c(OC)c1
InChIInChI=1S/C17H19BrO3/c1-11-7-5-6-8-13(11)17(18)16-14(20-3)9-12(19-2)10-15(16)21-4/h5-10,17H,1-4H3
InChIKeyBHCPEEKEKHQRSG-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.51
Rot. Bonds5

About 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene

2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 61096492) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID61096492
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2ccccc2C)c(OC)c1
InChIInChI=1S/C17H19BrO3/c1-11-7-5-6-8-13(11)17(18)16-14(20-3)9-12(19-2)10-15(16)21-4/h5-10,17H,1-4H3
InChIKeyBHCPEEKEKHQRSG-UHFFFAOYSA-N
XLogP4.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
CID 63438924
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
CID 61096894
2-[(2-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 46896091
1-bromo-1-(2,4-dimethoxy-6-methylphenyl)-N-methylmethanamine
CID 116961980
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
2-[bromo-(2-ethoxyphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434940
1-[bromo-(2,5-dimethylphenyl)methyl]-2,4-dimethoxybenzene
CID 63442063
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
2-[bromo-(4-bromo-2-methylphenyl)methyl]-1,4-dimethoxybenzene
CID 63437065

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene (CID 61096492) is 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(Br)c2ccccc2C)c(OC)c1.
What is the InChIKey of 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is BHCPEEKEKHQRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-11-7-5-6-8-13(11)17(18)16-14(20-3)9-12(19-2)10-15(16)21-4/h5-10,17H,1-4H3.
What are the key properties of 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene?
2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 351.24 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 61096492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).