1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene

C15H23ClO — CID 104650668

IUPAC1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
SMILESCOCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H23ClO/c1-13-6-8-14(9-7-13)11-15(12-16)5-3-4-10-17-2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyIPNYROMQVRKZJZ-UHFFFAOYSA-N
MW254.80 g/mol
LogP4.21
Rot. Bonds8

About 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene

1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene (PubChem CID 104650668) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
PubChem CID104650668
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
SMILESCOCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H23ClO/c1-13-6-8-14(9-7-13)11-15(12-16)5-3-4-10-17-2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyIPNYROMQVRKZJZ-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.21
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'}

Analyze 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
N-ethyl-6-methoxy-2-[(4-methylphenyl)methyl]hexan-1-amine
CID 104649192
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene
CID 106459563
N-tert-butyl-5-methoxy-2-[(4-methylphenyl)methyl]pentan-1-amine
CID 62514515
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
1-[2-(bromomethyl)-6-methoxyhexyl]-4-methoxybenzene
CID 104650707
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene (CID 104650668) is 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene is COCCCCC(CCl)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene?
The InChIKey is IPNYROMQVRKZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO/c1-13-6-8-14(9-7-13)11-15(12-16)5-3-4-10-17-2/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene?
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene has a molecular weight of 254.80 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene is sourced from PubChem (CID 104650668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).