1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene

C19H23ClO — CID 66034582

IUPAC1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CCCOc2ccccc2)cc1
InChIInChI=1S/C19H23ClO/c1-16-9-11-17(12-10-16)14-18(15-20)6-5-13-21-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3
InChIKeyJTALCJUSIIAHOK-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.25
Rot. Bonds8

About 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene

1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene (PubChem CID 66034582) has the molecular formula C19H23ClO and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
PubChem CID66034582
Molecular FormulaC19H23ClO
Molecular Weight302.85 g/mol
Exact Mass302.14
IUPAC Name1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CCCOc2ccccc2)cc1
InChIInChI=1S/C19H23ClO/c1-16-9-11-17(12-10-16)14-18(15-20)6-5-13-21-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3
InChIKeyJTALCJUSIIAHOK-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.25
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'}

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Related Compounds

1-(4-methylphenyl)-5-phenoxypentan-2-amine
CID 62936792
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
[4-(chloromethyl)-6-methylheptoxy]benzene
CID 66033410
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
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
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-bromo-3-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66048802

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene (CID 66034582) is 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene is Cc1ccc(CC(CCl)CCCOc2ccccc2)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene?
The InChIKey is JTALCJUSIIAHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO/c1-16-9-11-17(12-10-16)14-18(15-20)6-5-13-21-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene?
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene has a molecular weight of 302.85 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene is sourced from PubChem (CID 66034582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).