1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium

C17H28NO2+ — CID 2194847

IUPAC1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
SMILESCOc1cc(C)ccc1OCCC[NH+]1CCCCCC1
InChIInChI=1S/C17H27NO2/c1-15-8-9-16(17(14-15)19-2)20-13-7-12-18-10-5-3-4-6-11-18/h8-9,14H,3-7,10-13H2,1-2H3/p+1
InChIKeyDGAOWMUXZZFCLJ-UHFFFAOYSA-O
MW278.42 g/mol
LogP2.23
Rot. Bonds6

About 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium

1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium (PubChem CID 2194847) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium.

Molecular Properties

Compound Name1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
PubChem CID2194847
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
SMILESCOc1cc(C)ccc1OCCC[NH+]1CCCCCC1
InChIInChI=1S/C17H27NO2/c1-15-8-9-16(17(14-15)19-2)20-13-7-12-18-10-5-3-4-6-11-18/h8-9,14H,3-7,10-13H2,1-2H3/p+1
InChIKeyDGAOWMUXZZFCLJ-UHFFFAOYSA-O
XLogP2.23
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chloro-4-methylphenoxy)propyl]piperidin-1-ium
CID 2250602
1-[3-(2-chloro-5-methylphenoxy)propyl]piperidin-1-ium
CID 2261807
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2296986
1-[4-(2,6-dimethoxyphenoxy)butyl]piperidin-1-ium
CID 2262417
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium?
The IUPAC name of 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium (CID 2194847) is 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium.
What is the SMILES notation for 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium?
The canonical SMILES for 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium is COc1cc(C)ccc1OCCC[NH+]1CCCCCC1.
What is the InChIKey of 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium?
The InChIKey is DGAOWMUXZZFCLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2/c1-15-8-9-16(17(14-15)19-2)20-13-7-12-18-10-5-3-4-6-11-18/h8-9,14H,3-7,10-13H2,1-2H3/p+1.
What are the key properties of 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium?
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium has a molecular weight of 278.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium is sourced from PubChem (CID 2194847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).