1-[2-(chloromethyl)hexyl]-4-methylbenzene

C14H21Cl — CID 66033472

IUPAC1-[2-(chloromethyl)hexyl]-4-methylbenzene
SMILESCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C14H21Cl/c1-3-4-5-14(11-15)10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyGXUSEIDUMMLLLD-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.58
Rot. Bonds6

About 1-[2-(chloromethyl)hexyl]-4-methylbenzene

1-[2-(chloromethyl)hexyl]-4-methylbenzene (PubChem CID 66033472) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)hexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)hexyl]-4-methylbenzene
PubChem CID66033472
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name1-[2-(chloromethyl)hexyl]-4-methylbenzene
SMILESCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C14H21Cl/c1-3-4-5-14(11-15)10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyGXUSEIDUMMLLLD-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.78
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)hexyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)hexyl]-4-methylbenzene (CID 66033472) is 1-[2-(chloromethyl)hexyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)hexyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)hexyl]-4-methylbenzene is CCCCC(CCl)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)hexyl]-4-methylbenzene?
The InChIKey is GXUSEIDUMMLLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-3-4-5-14(11-15)10-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)hexyl]-4-methylbenzene?
1-[2-(chloromethyl)hexyl]-4-methylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)hexyl]-4-methylbenzene is sourced from PubChem (CID 66033472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).