1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene

C14H21ClO2 — CID 66034598

IUPAC1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
SMILESCOCCCC(CCl)Cc1ccc(OC)cc1
InChIInChI=1S/C14H21ClO2/c1-16-9-3-4-13(11-15)10-12-5-7-14(17-2)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyAJIJINOEJALUQW-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.52
Rot. Bonds8

About 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene

1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene (PubChem CID 66034598) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
PubChem CID66034598
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
SMILESCOCCCC(CCl)Cc1ccc(OC)cc1
InChIInChI=1S/C14H21ClO2/c1-16-9-3-4-13(11-15)10-12-5-7-14(17-2)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3
InChIKeyAJIJINOEJALUQW-UHFFFAOYSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methoxy-2-[(4-methoxyphenyl)methyl]-N-methylpentan-1-amine
CID 62516781
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
5-methoxy-1-(4-methoxyphenyl)-N-propylpentan-2-amine
CID 112688247
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66036397
2-[(4-fluorophenyl)methyl]-5-methoxypentan-1-ol
CID 66060322
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
1-[2-(bromomethyl)-5-methoxypentyl]-4-fluorobenzene
CID 66042083

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene (CID 66034598) is 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene is COCCCC(CCl)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene?
The InChIKey is AJIJINOEJALUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-16-9-3-4-13(11-15)10-12-5-7-14(17-2)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene?
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene has a molecular weight of 256.77 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene is sourced from PubChem (CID 66034598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).