1-(bromomethyl)-4-(4-methoxybutoxy)benzene

C12H17BrO2 — CID 102137908

IUPAC1-(bromomethyl)-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO2/c1-14-8-2-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyVUYNPBOOFHTAMV-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.39
Rot. Bonds7

About 1-(bromomethyl)-4-(4-methoxybutoxy)benzene

1-(bromomethyl)-4-(4-methoxybutoxy)benzene (PubChem CID 102137908) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(4-methoxybutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(4-methoxybutoxy)benzene
PubChem CID102137908
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-(bromomethyl)-4-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccc(CBr)cc1
InChIInChI=1S/C12H17BrO2/c1-14-8-2-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3
InChIKeyVUYNPBOOFHTAMV-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
1-(bromomethyl)-4-[2-[2-[2-[4-(bromomethyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 59116280
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
CID 107087461
1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
CID 63534329
1-[4-(4-methoxybutoxy)phenyl]propan-2-ol
CID 104648035
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
1-(bromomethyl)-4-(10,10-difluorodecoxy)benzene
CID 151671980
ethane;4-(3-methoxypropoxy)phenol
CID 143283309
1-(bromomethyl)-4-[2-(4-methylphenyl)ethoxy]benzene
CID 59435282

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-(4-methoxybutoxy)benzene (CID 102137908) is 1-(bromomethyl)-4-(4-methoxybutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(4-methoxybutoxy)benzene is COCCCCOc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(4-methoxybutoxy)benzene?
The InChIKey is VUYNPBOOFHTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-14-8-2-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(4-methoxybutoxy)benzene?
1-(bromomethyl)-4-(4-methoxybutoxy)benzene has a molecular weight of 273.17 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(4-methoxybutoxy)benzene is sourced from PubChem (CID 102137908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).