1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene

C16H25ClO — CID 106459563

IUPAC1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CCOCC(C)C)cc1
InChIInChI=1S/C16H25ClO/c1-13(2)12-18-9-8-16(11-17)10-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3
InChIKeyIZZKRULQOYFELK-UHFFFAOYSA-N
MW268.83 g/mol
LogP4.46
Rot. Bonds8

About 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene

1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene (PubChem CID 106459563) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene
PubChem CID106459563
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CCOCC(C)C)cc1
InChIInChI=1S/C16H25ClO/c1-13(2)12-18-9-8-16(11-17)10-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3
InChIKeyIZZKRULQOYFELK-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 54.46
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-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-4-methylbenzene
CID 112592406
2-[(4-chlorophenyl)methyl]-4-(2-methylpropoxy)butan-1-amine
CID 106456503
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
[2-(chloromethyl)-4-methoxybutyl]benzene
CID 66034058
3-[2-(chloromethyl)-3-(4-methylphenyl)propyl]furan
CID 83183227
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-3-methylbenzene
CID 66048783
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
4-butoxy-N-ethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62515207
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene (CID 106459563) is 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene is Cc1ccc(CC(CCl)CCOCC(C)C)cc1.
What is the InChIKey of 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene?
The InChIKey is IZZKRULQOYFELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-13(2)12-18-9-8-16(11-17)10-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene?
1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene has a molecular weight of 268.83 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-(2-methylpropoxy)butyl]-4-methylbenzene is sourced from PubChem (CID 106459563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).