2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene

C13H19ClO — CID 62318746

IUPAC2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
SMILESCOCC(Cl)CCc1cc(C)ccc1C
InChIInChI=1S/C13H19ClO/c1-10-4-5-11(2)12(8-10)6-7-13(14)9-15-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyBNENCOYKVFCKLZ-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.49
Rot. Bonds5

About 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene

2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene (PubChem CID 62318746) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
PubChem CID62318746
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene
SMILESCOCC(Cl)CCc1cc(C)ccc1C
InChIInChI=1S/C13H19ClO/c1-10-4-5-11(2)12(8-10)6-7-13(14)9-15-3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyBNENCOYKVFCKLZ-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

2-(3-chloro-4-methoxybutyl)-4-fluoro-1-methylbenzene
CID 105374733
2-chloro-N-[(2,5-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 65023585
2-(3-chloro-4,4-dimethylpentyl)-1,4-dimethylbenzene
CID 63460011
N-(2-chloro-3-methoxypropyl)-2-(2,5-dimethylphenyl)acetamide
CID 113272106
1-(3-chloro-4-methoxybutyl)-3,5-dimethylbenzene
CID 62318557
N-(3-chloro-4-methoxybutyl)-2,5-dimethylbenzenesulfonamide
CID 106245434
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
1-(2,5-dimethylphenyl)pentan-3-amine
CID 61481640
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
4-bromo-2-(3-chloro-4-methoxybutyl)-1-methoxybenzene
CID 62319479
ethane;2-(methoxymethyl)-1,4-dimethylbenzene
CID 143876448
1-(2,5-dimethylphenyl)hexane-3,4-diol
CID 83928188

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene (CID 62318746) is 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene is COCC(Cl)CCc1cc(C)ccc1C.
What is the InChIKey of 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene?
The InChIKey is BNENCOYKVFCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-10-4-5-11(2)12(8-10)6-7-13(14)9-15-3/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene?
2-(3-chloro-4-methoxybutyl)-1,4-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 2-(3-chloro-4-methoxybutyl)-1,4-dimethylbenzene is sourced from PubChem (CID 62318746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).