1-(bromomethyl)-4-(5-phenoxypentyl)benzene

C18H21BrO — CID 14576783

IUPAC1-(bromomethyl)-4-(5-phenoxypentyl)benzene
SMILESBrCc1ccc(CCCCCOc2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c19-15-17-12-10-16(11-13-17)7-3-2-6-14-20-18-8-4-1-5-9-18/h1,4-5,8-13H,2-3,6-7,14-15H2
InChIKeyFLZBSOVVCCAHDE-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.37
Rot. Bonds8

About 1-(bromomethyl)-4-(5-phenoxypentyl)benzene

1-(bromomethyl)-4-(5-phenoxypentyl)benzene (PubChem CID 14576783) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(5-phenoxypentyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(5-phenoxypentyl)benzene
PubChem CID14576783
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-(bromomethyl)-4-(5-phenoxypentyl)benzene
SMILESBrCc1ccc(CCCCCOc2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c19-15-17-12-10-16(11-13-17)7-3-2-6-14-20-18-8-4-1-5-9-18/h1,4-5,8-13H,2-3,6-7,14-15H2
InChIKeyFLZBSOVVCCAHDE-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.37
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

1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-(bromomethyl)-4-(2-phenoxyethyl)benzene
CID 174666948
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
4-(5-phenoxypentyl)pyridine
CID 117060417
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-[4-(5-phenylpentoxy)phenyl]ethanamine
CID 22929603
[4-(5-phenoxypentyl)phenyl]methyl-triphenylphosphanium
CID 19755661
1-(4-phenoxybutyl)-4-(trifluoromethyl)benzene
CID 91038022
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(5-phenoxypentyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(5-phenoxypentyl)benzene (CID 14576783) is 1-(bromomethyl)-4-(5-phenoxypentyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(5-phenoxypentyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(5-phenoxypentyl)benzene is BrCc1ccc(CCCCCOc2ccccc2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(5-phenoxypentyl)benzene?
The InChIKey is FLZBSOVVCCAHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c19-15-17-12-10-16(11-13-17)7-3-2-6-14-20-18-8-4-1-5-9-18/h1,4-5,8-13H,2-3,6-7,14-15H2.
What are the key properties of 1-(bromomethyl)-4-(5-phenoxypentyl)benzene?
1-(bromomethyl)-4-(5-phenoxypentyl)benzene has a molecular weight of 333.27 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(5-phenoxypentyl)benzene is sourced from PubChem (CID 14576783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).