1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene

C14H20BrClO — CID 18921839

IUPAC1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(Cl)cc1CCCCCCBr
InChIInChI=1S/C14H20BrClO/c1-11-9-14(17-2)12(10-13(11)16)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3
InChIKeyQFKHGLDUVYHPMF-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.15
Rot. Bonds7

About 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene

1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene (PubChem CID 18921839) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
PubChem CID18921839
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)c(Cl)cc1CCCCCCBr
InChIInChI=1S/C14H20BrClO/c1-11-9-14(17-2)12(10-13(11)16)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3
InChIKeyQFKHGLDUVYHPMF-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.15
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

5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
1-(3-bromopropyl)-5-chloro-2-ethoxy-4-methylbenzene
CID 83937584
methyl 4-(5-chloro-2-methoxy-4-methylphenyl)butanoate
CID 98784589
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
2-[6-(5-chloro-2-methoxy-4-methylphenyl)hexyl]-1H-imidazole
CID 67616805
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
4-(5-chloro-2-methoxy-4-methylphenyl)-2-methylbutan-2-amine
CID 82477650
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
4-(10-bromodecyl)-1,2,3-trimethoxy-5-methylbenzene
CID 156502087
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene?
The IUPAC name of 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene (CID 18921839) is 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene is COc1cc(C)c(Cl)cc1CCCCCCBr.
What is the InChIKey of 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene?
The InChIKey is QFKHGLDUVYHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-11-9-14(17-2)12(10-13(11)16)7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene?
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene has a molecular weight of 319.67 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene is sourced from PubChem (CID 18921839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).