2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol

C21H27NO — CID 7911115

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27NO/c1-16-12-20(21(23)13-17(16)2)15-22-10-8-19(9-11-22)14-18-6-4-3-5-7-18/h3-7,12-13,19,23H,8-11,14-15H2,1-2H3
InChIKeyKSYBZJCFJMIKNM-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.46
Rot. Bonds4

About 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol

2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol (PubChem CID 7911115) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
PubChem CID7911115
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CN2CCC(Cc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27NO/c1-16-12-20(21(23)13-17(16)2)15-22-10-8-19(9-11-22)14-18-6-4-3-5-7-18/h3-7,12-13,19,23H,8-11,14-15H2,1-2H3
InChIKeyKSYBZJCFJMIKNM-UHFFFAOYSA-N
XLogP4.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]-6-methoxy-4-methylphenol
CID 2491619
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
4,5-dimethyl-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]phenol
CID 60526509
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 103882967
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
CID 163328313
6-[(4-benzylpiperidin-1-yl)methyl]cyclohexa-1,5-dien-1-amine
CID 142103501
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
1-benzyl-1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
CID 70109355
1-(4-benzylpiperidin-1-yl)-2-methylpropan-2-ol
CID 39350302

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol (CID 7911115) is 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol is Cc1cc(O)c(CN2CCC(Cc3ccccc3)CC2)cc1C.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol?
The InChIKey is KSYBZJCFJMIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-16-12-20(21(23)13-17(16)2)15-22-10-8-19(9-11-22)14-18-6-4-3-5-7-18/h3-7,12-13,19,23H,8-11,14-15H2,1-2H3.
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol?
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol has a molecular weight of 309.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol is sourced from PubChem (CID 7911115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).