1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine

C18H29NO — CID 2262772

IUPAC1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1C
InChIInChI=1S/C18H29NO/c1-15-9-10-16(2)18(17(15)3)20-14-8-7-13-19-11-5-4-6-12-19/h9-10H,4-8,11-14H2,1-3H3
InChIKeyYSXBRXKDSXHRFF-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine

1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine (PubChem CID 2262772) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
PubChem CID2262772
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1C
InChIInChI=1S/C18H29NO/c1-15-9-10-16(2)18(17(15)3)20-14-8-7-13-19-11-5-4-6-12-19/h9-10H,4-8,11-14H2,1-3H3
InChIKeyYSXBRXKDSXHRFF-UHFFFAOYSA-N
XLogP4.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
CID 125464384
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
1-[2-(4-methylnaphthalen-1-yl)oxyethyl]piperidine
CID 71054217
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
2-methyl-4-(4-piperidin-1-ylbutoxy)pyrimidine;hydrochloride
CID 142664558

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine?
The IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine (CID 2262772) is 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine.
What is the SMILES notation for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine?
The canonical SMILES for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine is Cc1ccc(C)c(OCCCCN2CCCCC2)c1C.
What is the InChIKey of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine?
The InChIKey is YSXBRXKDSXHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-15-9-10-16(2)18(17(15)3)20-14-8-7-13-19-11-5-4-6-12-19/h9-10H,4-8,11-14H2,1-3H3.
What are the key properties of 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine?
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine has a molecular weight of 275.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine is sourced from PubChem (CID 2262772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).