3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol

C20H33NO — CID 18404418

IUPAC3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
SMILESCCCCCCN1CCC(C)(c2cccc(O)c2C)C(C)C1
InChIInChI=1S/C20H33NO/c1-5-6-7-8-13-21-14-12-20(4,16(2)15-21)18-10-9-11-19(22)17(18)3/h9-11,16,22H,5-8,12-15H2,1-4H3
InChIKeyBEPFGICGAXBHLI-UHFFFAOYSA-N
MW303.49 g/mol
LogP4.88
Rot. Bonds6

About 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol

3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol (PubChem CID 18404418) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol.

Molecular Properties

Compound Name3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
PubChem CID18404418
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
SMILESCCCCCCN1CCC(C)(c2cccc(O)c2C)C(C)C1
InChIInChI=1S/C20H33NO/c1-5-6-7-8-13-21-14-12-20(4,16(2)15-21)18-10-9-11-19(22)17(18)3/h9-11,16,22H,5-8,12-15H2,1-4H3
InChIKeyBEPFGICGAXBHLI-UHFFFAOYSA-N
XLogP4.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol 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

3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
2-[(dimethylamino)methyl]-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897406
2,4,6-trichloro-3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897383
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
CID 22707937
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl] 2-aminobenzoate
CID 21017816

Frequently Asked Questions

What is the IUPAC name of 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol?
The IUPAC name of 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol (CID 18404418) is 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol.
What is the SMILES notation for 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol?
The canonical SMILES for 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol is CCCCCCN1CCC(C)(c2cccc(O)c2C)C(C)C1.
What is the InChIKey of 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol?
The InChIKey is BEPFGICGAXBHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-5-6-7-8-13-21-14-12-20(4,16(2)15-21)18-10-9-11-19(22)17(18)3/h9-11,16,22H,5-8,12-15H2,1-4H3.
What are the key properties of 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol?
3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol has a molecular weight of 303.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol is sourced from PubChem (CID 18404418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).