1,4-bis(chloromethyl)-2-pentylbenzene

C13H18Cl2 — CID 69328876

IUPAC1,4-bis(chloromethyl)-2-pentylbenzene
SMILESCCCCCc1cc(CCl)ccc1CCl
InChIInChI=1S/C13H18Cl2/c1-2-3-4-5-12-8-11(9-14)6-7-13(12)10-15/h6-8H,2-5,9-10H2,1H3
InChIKeyHQYVIMMWWNJVJD-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.90
Rot. Bonds6

About 1,4-bis(chloromethyl)-2-pentylbenzene

1,4-bis(chloromethyl)-2-pentylbenzene (PubChem CID 69328876) has the molecular formula C13H18Cl2 and a molecular weight of 245.19 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2-pentylbenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2-pentylbenzene
PubChem CID69328876
Molecular FormulaC13H18Cl2
Molecular Weight245.19 g/mol
Exact Mass244.08
IUPAC Name1,4-bis(chloromethyl)-2-pentylbenzene
SMILESCCCCCc1cc(CCl)ccc1CCl
InChIInChI=1S/C13H18Cl2/c1-2-3-4-5-12-8-11(9-14)6-7-13(12)10-15/h6-8H,2-5,9-10H2,1H3
InChIKeyHQYVIMMWWNJVJD-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.90
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

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CID 14385709
4-bromo-2-butyl-1-(chloromethyl)benzene
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CID 169030175
4-nonyl-2-pentylphenol
CID 86162849
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4-(chloromethyl)-2-methyl-1-propylbenzene
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4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
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4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(chloromethyl)-2-pentylbenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2-pentylbenzene (CID 69328876) is 1,4-bis(chloromethyl)-2-pentylbenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2-pentylbenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2-pentylbenzene is CCCCCc1cc(CCl)ccc1CCl.
What is the InChIKey of 1,4-bis(chloromethyl)-2-pentylbenzene?
The InChIKey is HQYVIMMWWNJVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2/c1-2-3-4-5-12-8-11(9-14)6-7-13(12)10-15/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 1,4-bis(chloromethyl)-2-pentylbenzene?
1,4-bis(chloromethyl)-2-pentylbenzene has a molecular weight of 245.19 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2-pentylbenzene is sourced from PubChem (CID 69328876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).