2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol

C21H27NO2 — CID 2491619

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
SMILESCOc1cc(C)cc(CN2CCC(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C21H27NO2/c1-16-12-19(21(23)20(13-16)24-2)15-22-10-8-18(9-11-22)14-17-6-4-3-5-7-17/h3-7,12-13,18,23H,8-11,14-15H2,1-2H3
InChIKeyCFGVTDHZGNENDD-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.16
Rot. Bonds5

About 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol

2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol (PubChem CID 2491619) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
PubChem CID2491619
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol
SMILESCOc1cc(C)cc(CN2CCC(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C21H27NO2/c1-16-12-19(21(23)20(13-16)24-2)15-22-10-8-18(9-11-22)14-17-6-4-3-5-7-17/h3-7,12-13,18,23H,8-11,14-15H2,1-2H3
InChIKeyCFGVTDHZGNENDD-UHFFFAOYSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
CID 7911115
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-4-methylphenol
CID 71944651
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
2-methoxy-6-[(4-propylpiperidin-1-yl)methyl]phenol
CID 82979967
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
2-(4-benzylpiperidin-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2464605
2-[[4-(2-aminoethyl)piperidin-1-yl]methyl]-4-chloro-6-methoxyphenol
CID 104666523

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol (CID 2491619) is 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol is COc1cc(C)cc(CN2CCC(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol?
The InChIKey is CFGVTDHZGNENDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16-12-19(21(23)20(13-16)24-2)15-22-10-8-18(9-11-22)14-17-6-4-3-5-7-17/h3-7,12-13,18,23H,8-11,14-15H2,1-2H3.
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol?
2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol has a molecular weight of 325.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-6-methoxy-4-methylphenol is sourced from PubChem (CID 2491619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).