2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene

C16H17BrO — CID 90113514

IUPAC2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCc2ccccc2CBr)c1
InChIInChI=1S/C16H17BrO/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17/h3-9H,10-11H2,1-2H3
InChIKeyQQBFBUZAHLTQTN-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.78
Rot. Bonds4

About 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene

2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene (PubChem CID 90113514) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
PubChem CID90113514
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Name2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OCc2ccccc2CBr)c1
InChIInChI=1S/C16H17BrO/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17/h3-9H,10-11H2,1-2H3
InChIKeyQQBFBUZAHLTQTN-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene 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

1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
N-[[2-[(2,5-dimethylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62452512
1,4-dimethyl-2-[(2-methylphenoxy)methyl]benzene
CID 60627928
[3-[(2,5-dimethylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114032
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
1-(bromomethyl)-3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzene
CID 112613816
1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257546
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-hydroxy-N-methylpropanamide
CID 67121861
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 139703547

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene?
The IUPAC name of 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene (CID 90113514) is 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene?
The canonical SMILES for 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene is Cc1ccc(C)c(OCc2ccccc2CBr)c1.
What is the InChIKey of 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene?
The InChIKey is QQBFBUZAHLTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO/c1-12-7-8-13(2)16(9-12)18-11-15-6-4-3-5-14(15)10-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene?
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene has a molecular weight of 305.22 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene is sourced from PubChem (CID 90113514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).