1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine

C21H27NO — CID 23276093

IUPAC1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
SMILESCc1cccc(C)c1OCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H27NO/c1-17-8-6-9-18(2)21(17)23-16-20-11-7-10-19(14-20)15-22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyJHKAMYNEAIWHFE-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.87
Rot. Bonds5

About 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine

1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine (PubChem CID 23276093) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
PubChem CID23276093
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine
SMILESCc1cccc(C)c1OCc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H27NO/c1-17-8-6-9-18(2)21(17)23-16-20-11-7-10-19(14-20)15-22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyJHKAMYNEAIWHFE-UHFFFAOYSA-N
XLogP4.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(piperidin-1-ylmethyl)phenyl]methanethiol
CID 57304905
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 62438354
1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
CID 175987694
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
3-(azepan-1-ylmethyl)aniline
CID 6484183
1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134318280
(2-methylphenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724725
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2,6-dimethylphenoxy)methyl]phenyl]methanone
CID 19295139
4-(2,6-dimethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762064

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine?
The IUPAC name of 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine (CID 23276093) is 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine?
The canonical SMILES for 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine is Cc1cccc(C)c1OCc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine?
The InChIKey is JHKAMYNEAIWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-17-8-6-9-18(2)21(17)23-16-20-11-7-10-19(14-20)15-22-12-4-3-5-13-22/h6-11,14H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine?
1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine has a molecular weight of 309.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,6-dimethylphenoxy)methyl]phenyl]methyl]piperidine is sourced from PubChem (CID 23276093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).