2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene

C16H17BrO2 — CID 55027204

IUPAC2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
SMILESCc1ccc(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrO2/c1-13-8-9-16(15(17)12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyNANQNSTUFTWITB-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.61
Rot. Bonds6

About 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene

2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene (PubChem CID 55027204) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
PubChem CID55027204
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
SMILESCc1ccc(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17BrO2/c1-13-8-9-16(15(17)12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyNANQNSTUFTWITB-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.61
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

2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
CID 43289636
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene?
The IUPAC name of 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene (CID 55027204) is 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene.
What is the SMILES notation for 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene?
The canonical SMILES for 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene is Cc1ccc(OCCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene?
The InChIKey is NANQNSTUFTWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-13-8-9-16(15(17)12-13)19-11-5-10-18-14-6-3-2-4-7-14/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene?
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene has a molecular weight of 321.21 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene is sourced from PubChem (CID 55027204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).