1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene

C13H19ClO — CID 62318557

IUPAC1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
SMILESCOCC(Cl)CCc1cc(C)cc(C)c1
InChIInChI=1S/C13H19ClO/c1-10-6-11(2)8-12(7-10)4-5-13(14)9-15-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyAFFMNEGGETYZTB-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.49
Rot. Bonds5

About 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene

1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene (PubChem CID 62318557) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
PubChem CID62318557
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
SMILESCOCC(Cl)CCc1cc(C)cc(C)c1
InChIInChI=1S/C13H19ClO/c1-10-6-11(2)8-12(7-10)4-5-13(14)9-15-3/h6-8,13H,4-5,9H2,1-3H3
InChIKeyAFFMNEGGETYZTB-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1-Chloro-3-methoxypropyl)benzene
CID 592345
Methoxymethylbenzyl chloride
CID 14269118
5-Chloro-5-phenylpentan-1-ol
CID 129921068
[3-(2-Chloroethoxy)-1-fluoropropyl]benzene
CID 177852981
(3-Chloro-3-methoxypropyl)benzene
CID 11159715
2-Chloro-2-methoxyethylbenzene
CID 13570119
(S)-2-Chloro-3-phenylpropan-1-ol
CID 54463220
2-(1-Chloroethoxy)ethylbenzene
CID 68828347
1-[3-(3-Chloropropoxy)propyl]-4-fluorobenzene
CID 20534027
3-(Chloromethyl)-3-(2-fluoro-5-methylphenyl)oxetane
CID 156576161
1-Chloropentane;3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 174717017
5-Chloro-2-(2-phenylethyl)oxepane
CID 14463707

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene?
The IUPAC name of 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene (CID 62318557) is 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene is COCC(Cl)CCc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene?
The InChIKey is AFFMNEGGETYZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-10-6-11(2)8-12(7-10)4-5-13(14)9-15-3/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene?
1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene has a molecular weight of 226.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene is sourced from PubChem (CID 62318557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).