1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene

C16H16Br2O — CID 63534399

IUPAC1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(CBr)cc2Br)c1
InChIInChI=1S/C16H16Br2O/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-17)8-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyJIEDIACYZXHGTC-UHFFFAOYSA-N
MW384.11 g/mol
LogP5.54
Rot. Bonds4

About 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene

1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene (PubChem CID 63534399) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
PubChem CID63534399
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(COc2ccc(CBr)cc2Br)c1
InChIInChI=1S/C16H16Br2O/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-17)8-15(16)18/h3-8H,9-10H2,1-2H3
InChIKeyJIEDIACYZXHGTC-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 55.54
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

2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
2-bromo-4-(bromomethyl)-1-[(2,5-dimethylphenyl)methoxy]benzene
CID 63534722
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
1-[[2-(bromomethyl)-4-methylphenoxy]methyl]-3,5-dimethylbenzene
CID 63536416
1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine
CID 170864041
[3-chloro-4-[(3,5-dimethylphenyl)methoxy]phenyl]methanamine
CID 54983856
1-bromo-2-[(3,5-dimethylphenyl)methoxy]naphthalene
CID 60623254
N-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126119216
4-[(2-bromo-4-methylphenoxy)methyl]benzonitrile
CID 22688388
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene (CID 63534399) is 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene is Cc1cc(C)cc(COc2ccc(CBr)cc2Br)c1.
What is the InChIKey of 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
The InChIKey is JIEDIACYZXHGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-17)8-15(16)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene?
1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene has a molecular weight of 384.11 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 63534399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).