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

C15H23Cl — CID 66033261

IUPAC1-[2-(chloromethyl)heptyl]-4-methylbenzene
SMILESCCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H23Cl/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyVMIVWYCLKGHUJF-UHFFFAOYSA-N
MW238.80 g/mol
LogP4.97
Rot. Bonds7

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

1-[2-(chloromethyl)heptyl]-4-methylbenzene (PubChem CID 66033261) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1-[2-(chloromethyl)heptyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)heptyl]-4-methylbenzene
PubChem CID66033261
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1-[2-(chloromethyl)heptyl]-4-methylbenzene
SMILESCCCCCC(CCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H23Cl/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
InChIKeyVMIVWYCLKGHUJF-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.80
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
4-(2-butylheptyl)phenol
CID 118370129
4-(2-hexyldecyl)aniline
CID 68751283
1-(4-methylphenyl)octan-2-ol
CID 62607878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)heptyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)heptyl]-4-methylbenzene (CID 66033261) is 1-[2-(chloromethyl)heptyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)heptyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)heptyl]-4-methylbenzene is CCCCCC(CCl)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)heptyl]-4-methylbenzene?
The InChIKey is VMIVWYCLKGHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-3-4-5-6-15(12-16)11-14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)heptyl]-4-methylbenzene?
1-[2-(chloromethyl)heptyl]-4-methylbenzene has a molecular weight of 238.80 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)heptyl]-4-methylbenzene is sourced from PubChem (CID 66033261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).