1-bromo-2-(4-phenoxybutoxy)benzene

C16H17BrO2 — CID 54285155

IUPAC1-bromo-2-(4-phenoxybutoxy)benzene
SMILESBrc1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C16H17BrO2/c17-15-10-4-5-11-16(15)19-13-7-6-12-18-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyRTOVJEKHSDBQQC-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.69
Rot. Bonds7

About 1-bromo-2-(4-phenoxybutoxy)benzene

1-bromo-2-(4-phenoxybutoxy)benzene (PubChem CID 54285155) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-bromo-2-(4-phenoxybutoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(4-phenoxybutoxy)benzene
PubChem CID54285155
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-bromo-2-(4-phenoxybutoxy)benzene
SMILESBrc1ccccc1OCCCCOc1ccccc1
InChIInChI=1S/C16H17BrO2/c17-15-10-4-5-11-16(15)19-13-7-6-12-18-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyRTOVJEKHSDBQQC-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-bromo-2-[2-(4-ethoxyphenoxy)ethoxy]benzene
CID 2288878
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
7-(2-bromophenoxy)heptanoic acid
CID 39423766
1-methoxy-2-(4-phenoxybutoxy)benzene
CID 2252132
N-[2-(2-bromophenoxy)ethyl]-3-phenoxypropanamide
CID 113099576
4-(2-bromophenoxy)butyl-methylazanium
CID 7454617
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
3-(2-bromophenoxy)propylhydrazine
CID 94688539

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-phenoxybutoxy)benzene?
The IUPAC name of 1-bromo-2-(4-phenoxybutoxy)benzene (CID 54285155) is 1-bromo-2-(4-phenoxybutoxy)benzene.
What is the SMILES notation for 1-bromo-2-(4-phenoxybutoxy)benzene?
The canonical SMILES for 1-bromo-2-(4-phenoxybutoxy)benzene is Brc1ccccc1OCCCCOc1ccccc1.
What is the InChIKey of 1-bromo-2-(4-phenoxybutoxy)benzene?
The InChIKey is RTOVJEKHSDBQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c17-15-10-4-5-11-16(15)19-13-7-6-12-18-14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2.
What are the key properties of 1-bromo-2-(4-phenoxybutoxy)benzene?
1-bromo-2-(4-phenoxybutoxy)benzene has a molecular weight of 321.21 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-phenoxybutoxy)benzene is sourced from PubChem (CID 54285155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).