1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene

C16H17BrO — CID 63438319

IUPAC1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1cccc(C(Br)c2ccc(C)cc2C)c1
InChIInChI=1S/C16H17BrO/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)18-3/h4-10,16H,1-3H3
InChIKeyLQMOGHWOPCGABC-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.80
Rot. Bonds3

About 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene

1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene (PubChem CID 63438319) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
PubChem CID63438319
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Name1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1cccc(C(Br)c2ccc(C)cc2C)c1
InChIInChI=1S/C16H17BrO/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)18-3/h4-10,16H,1-3H3
InChIKeyLQMOGHWOPCGABC-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.80
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

1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438910
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
2-bromo-6-[bromo-(2,4-dimethylphenyl)methyl]naphthalene
CID 115354342
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55199902
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
CID 79991701
1-(2,5-dimethylphenyl)-1-(3-methoxyphenyl)-N-methylmethanamine
CID 43483809
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 55197831
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
1-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55197419

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene (CID 63438319) is 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene is COc1cccc(C(Br)c2ccc(C)cc2C)c1.
What is the InChIKey of 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene?
The InChIKey is LQMOGHWOPCGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)18-3/h4-10,16H,1-3H3.
What are the key properties of 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene?
1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene has a molecular weight of 305.22 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene is sourced from PubChem (CID 63438319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).