1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene

C13H19ClO2 — CID 82161429

IUPAC1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
SMILESCCOc1cccc(CC(Cl)CC)c1OC
InChIInChI=1S/C13H19ClO2/c1-4-11(14)9-10-7-6-8-12(16-5-2)13(10)15-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyHBWXNUJUDKMIEL-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.65
Rot. Bonds6

About 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene

1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene (PubChem CID 82161429) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene.

Molecular Properties

Compound Name1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
PubChem CID82161429
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
SMILESCCOc1cccc(CC(Cl)CC)c1OC
InChIInChI=1S/C13H19ClO2/c1-4-11(14)9-10-7-6-8-12(16-5-2)13(10)15-3/h6-8,11H,4-5,9H2,1-3H3
InChIKeyHBWXNUJUDKMIEL-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-2-methoxyphenyl)-1,1,1-trifluoropropan-2-amine
CID 132588766
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 55071667
1-[3-ethoxy-2-(2-methoxyethoxy)phenyl]butan-2-amine
CID 60907393
1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
CID 104648823
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 79090813
1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
CID 82161484
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 43757786
1-cyclopropyl-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 43224478
3-(3-ethoxy-2-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 83977399
1-(2-methoxy-3-pentoxyphenyl)propan-2-ol
CID 82160918
N-[(3-ethoxy-2-methoxyphenyl)methyl]-1-methylcyclopropan-1-amine
CID 113238202

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene?
The IUPAC name of 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene (CID 82161429) is 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene.
What is the SMILES notation for 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene?
The canonical SMILES for 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene is CCOc1cccc(CC(Cl)CC)c1OC.
What is the InChIKey of 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene?
The InChIKey is HBWXNUJUDKMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-11(14)9-10-7-6-8-12(16-5-2)13(10)15-3/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene?
1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene has a molecular weight of 242.75 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene is sourced from PubChem (CID 82161429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).