1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium

C16H25ClNO+ — CID 2262981

IUPAC1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
SMILESCc1cc(OCCCC[NH+]2CCCCC2)ccc1Cl
InChIInChI=1S/C16H24ClNO/c1-14-13-15(7-8-16(14)17)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3/p+1
InChIKeyYMDOGFJOZQMTFF-UHFFFAOYSA-O
MW282.83 g/mol
LogP2.88
Rot. Bonds6

About 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium

1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium (PubChem CID 2262981) has the molecular formula C16H25ClNO+ and a molecular weight of 282.83 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
PubChem CID2262981
Molecular FormulaC16H25ClNO+
Molecular Weight282.83 g/mol
Exact Mass282.16
IUPAC Name1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
SMILESCc1cc(OCCCC[NH+]2CCCCC2)ccc1Cl
InChIInChI=1S/C16H24ClNO/c1-14-13-15(7-8-16(14)17)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3/p+1
InChIKeyYMDOGFJOZQMTFF-UHFFFAOYSA-O
XLogP2.88
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269412
1-[6-(4-fluorophenoxy)hexyl]piperidin-1-ium
CID 2250689
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-[5-(4-ethylphenoxy)pentyl]pyrrolidin-1-ium
CID 2248144
1-[6-(2,4-dichlorophenoxy)hexyl]piperidin-1-ium
CID 2247168
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
1-[4-(4-bromo-2-chlorophenoxy)butyl]azepan-1-ium
CID 2194977

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium?
The IUPAC name of 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium (CID 2262981) is 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium is Cc1cc(OCCCC[NH+]2CCCCC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium?
The InChIKey is YMDOGFJOZQMTFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24ClNO/c1-14-13-15(7-8-16(14)17)19-12-6-5-11-18-9-3-2-4-10-18/h7-8,13H,2-6,9-12H2,1H3/p+1.
What are the key properties of 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium?
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium has a molecular weight of 282.83 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium is sourced from PubChem (CID 2262981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).