1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene

C18H21BrO — CID 114334011

IUPAC1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
SMILESCc1cccc(CBr)c1OCCCCc1ccccc1
InChIInChI=1S/C18H21BrO/c1-15-8-7-12-17(14-19)18(15)20-13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12H,5-6,11,13-14H2,1H3
InChIKeyXJXGRNFGGPLVEP-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.29
Rot. Bonds7

About 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene

1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene (PubChem CID 114334011) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
PubChem CID114334011
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene
SMILESCc1cccc(CBr)c1OCCCCc1ccccc1
InChIInChI=1S/C18H21BrO/c1-15-8-7-12-17(14-19)18(15)20-13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12H,5-6,11,13-14H2,1H3
InChIKeyXJXGRNFGGPLVEP-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
[3-methyl-2-(4-phenylbutoxy)phenyl]methanol
CID 114333944
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
1-[3-methyl-2-(3-phenylpropoxy)phenyl]propan-2-amine
CID 115958003
[3-methyl-2-(2-phenylethoxy)phenyl]methanamine
CID 112607242
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
3-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]thiophene
CID 112614183
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
5-[2-[2-(bromomethyl)-6-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003812
[3-methyl-2-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 107105932

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene (CID 114334011) is 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene is Cc1cccc(CBr)c1OCCCCc1ccccc1.
What is the InChIKey of 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene?
The InChIKey is XJXGRNFGGPLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-15-8-7-12-17(14-19)18(15)20-13-6-5-11-16-9-3-2-4-10-16/h2-4,7-10,12H,5-6,11,13-14H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene?
1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene has a molecular weight of 333.27 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methyl-2-(4-phenylbutoxy)benzene is sourced from PubChem (CID 114334011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).