1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene

C15H22Cl2 — CID 79447900

IUPAC1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
SMILESCCCCCC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C15H22Cl2/c1-3-4-5-10-15(11-16,12-17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyPEQBKGNBPLPQFQ-UHFFFAOYSA-N
MW273.25 g/mol
LogP5.29
Rot. Bonds7

About 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene

1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene (PubChem CID 79447900) has the molecular formula C15H22Cl2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
PubChem CID79447900
Molecular FormulaC15H22Cl2
Molecular Weight273.25 g/mol
Exact Mass272.11
IUPAC Name1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
SMILESCCCCCC(CCl)(CCl)c1ccc(C)cc1
InChIInChI=1S/C15H22Cl2/c1-3-4-5-10-15(11-16,12-17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyPEQBKGNBPLPQFQ-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.25
LogP ≤ 55.29
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-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
1-bromo-4-[1-chloro-2-(chloromethyl)nonan-2-yl]benzene
CID 79453845
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262
2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
3-(chloromethyl)undecan-3-ylbenzene
CID 66033821
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
1-[1-chloro-2-(chloromethyl)-4-propylsulfonylbutan-2-yl]-4-methylbenzene
CID 106734860
2-(4-methylphenyl)octan-2-ol
CID 65144778

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene (CID 79447900) is 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene is CCCCCC(CCl)(CCl)c1ccc(C)cc1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene?
The InChIKey is PEQBKGNBPLPQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2/c1-3-4-5-10-15(11-16,12-17)14-8-6-13(2)7-9-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene?
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene has a molecular weight of 273.25 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79447900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).