1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene

C13H19ClO2 — CID 104662451

IUPAC1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccccc1C(C)C(C)Cl
InChIInChI=1S/C13H19ClO2/c1-10(11(2)14)12-6-4-5-7-13(12)16-9-8-15-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJMNYSESCQMGWCU-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.44
Rot. Bonds6

About 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene

1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene (PubChem CID 104662451) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene
PubChem CID104662451
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccccc1C(C)C(C)Cl
InChIInChI=1S/C13H19ClO2/c1-10(11(2)14)12-6-4-5-7-13(12)16-9-8-15-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyJMNYSESCQMGWCU-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chlorobutan-2-yl)-2-propoxybenzene
CID 104662450
3-[2-(2-methoxyethoxy)phenyl]butan-2-ol
CID 104662429
1-(3-chlorobutan-2-yl)-2-methoxybenzene
CID 66470656
1-[2-(2-methoxyethoxy)phenyl]-3-methylbutan-1-amine
CID 113438261
1-[2-(2-methoxyethoxy)phenyl]-2,3-dimethylbutan-1-amine
CID 105035367
2-amino-1-[2-(2-methoxyethoxy)phenyl]ethanol
CID 102533880
2,2-dimethoxy-1-[2-(2-methoxyethoxy)phenyl]ethanol
CID 104658798
3-amino-1-[2-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104658969
(1S)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-amine
CID 104560938
1-[2-(2-methoxyethoxy)phenyl]-2-phenylethanol
CID 104658697
4-methoxy-1-[2-(2-methoxyethoxy)phenyl]pentan-1-ol
CID 105125505
1-[2-(2-methoxyethoxy)phenyl]-2-methylpentan-1-amine
CID 105035286

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene?
The IUPAC name of 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene (CID 104662451) is 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene.
What is the SMILES notation for 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene?
The canonical SMILES for 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene is COCCOc1ccccc1C(C)C(C)Cl.
What is the InChIKey of 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene?
The InChIKey is JMNYSESCQMGWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-10(11(2)14)12-6-4-5-7-13(12)16-9-8-15-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene?
1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene has a molecular weight of 242.75 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutan-2-yl)-2-(2-methoxyethoxy)benzene is sourced from PubChem (CID 104662451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).