2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene

C15H23BrO2 — CID 114200331

IUPAC2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
SMILESCOc1ccc(OCC(C)CC(C)C)c(CBr)c1
InChIInChI=1S/C15H23BrO2/c1-11(2)7-12(3)10-18-15-6-5-14(17-4)8-13(15)9-16/h5-6,8,11-12H,7,9-10H2,1-4H3
InChIKeyCOSSMKGELDVVFT-UHFFFAOYSA-N
MW315.25 g/mol
LogP4.65
Rot. Bonds7

About 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene

2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene (PubChem CID 114200331) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
PubChem CID114200331
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
SMILESCOc1ccc(OCC(C)CC(C)C)c(CBr)c1
InChIInChI=1S/C15H23BrO2/c1-11(2)7-12(3)10-18-15-6-5-14(17-4)8-13(15)9-16/h5-6,8,11-12H,7,9-10H2,1-4H3
InChIKeyCOSSMKGELDVVFT-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
CID 43457293
N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276456
3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43646356
1-(2,5-dimethoxyphenyl)-4-methylpentan-2-amine
CID 62755079
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methoxy]-4-methoxybenzene
CID 65317020
2-(bromomethyl)-4-chloro-1-(2-methylpropoxy)benzene
CID 43142000
2-methoxy-N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 63063528
5-methoxy-2-(2-methylbutoxy)aniline
CID 62103254

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene?
The IUPAC name of 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene (CID 114200331) is 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene?
The canonical SMILES for 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene is COc1ccc(OCC(C)CC(C)C)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene?
The InChIKey is COSSMKGELDVVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-11(2)7-12(3)10-18-15-6-5-14(17-4)8-13(15)9-16/h5-6,8,11-12H,7,9-10H2,1-4H3.
What are the key properties of 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene?
2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene has a molecular weight of 315.25 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene is sourced from PubChem (CID 114200331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).