1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium

C16H26NO+ — CID 2246495

IUPAC1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
SMILESCc1cc(C)cc(OCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C16H25NO/c1-14-11-15(2)13-16(12-14)18-10-6-5-9-17-7-3-4-8-17/h11-13H,3-10H2,1-2H3/p+1
InChIKeyYCYPWNGVPHGUEJ-UHFFFAOYSA-O
MW248.39 g/mol
LogP2.14
Rot. Bonds6

About 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium

1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium (PubChem CID 2246495) has the molecular formula C16H26NO+ and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
PubChem CID2246495
Molecular FormulaC16H26NO+
Molecular Weight248.39 g/mol
Exact Mass248.20
IUPAC Name1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
SMILESCc1cc(C)cc(OCCCC[NH+]2CCCC2)c1
InChIInChI=1S/C16H25NO/c1-14-11-15(2)13-16(12-14)18-10-6-5-9-17-7-3-4-8-17/h11-13H,3-10H2,1-2H3/p+1
InChIKeyYCYPWNGVPHGUEJ-UHFFFAOYSA-O
XLogP2.14
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3,5-trimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2057664
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 9443317
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
1-[2-[2-(3-methylphenoxy)ethoxy]ethyl]azepan-1-ium
CID 2183757
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium (CID 2246495) is 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium is Cc1cc(C)cc(OCCCC[NH+]2CCCC2)c1.
What is the InChIKey of 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium?
The InChIKey is YCYPWNGVPHGUEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO/c1-14-11-15(2)13-16(12-14)18-10-6-5-9-17-7-3-4-8-17/h11-13H,3-10H2,1-2H3/p+1.
What are the key properties of 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium?
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium has a molecular weight of 248.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium is sourced from PubChem (CID 2246495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).