1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine

C18H29NO — CID 2057869

IUPAC1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine
SMILESCc1cc(C)c(C)c(OCCCCN2CCCCC2)c1
InChIInChI=1S/C18H29NO/c1-15-13-16(2)17(3)18(14-15)20-12-8-7-11-19-9-5-4-6-10-19/h13-14H,4-12H2,1-3H3
InChIKeyBRSXWNVGHUCUSN-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine

1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine (PubChem CID 2057869) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine.

Molecular Properties

Compound Name1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine
PubChem CID2057869
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine
SMILESCc1cc(C)c(C)c(OCCCCN2CCCCC2)c1
InChIInChI=1S/C18H29NO/c1-15-13-16(2)17(3)18(14-15)20-12-8-7-11-19-9-5-4-6-10-19/h13-14H,4-12H2,1-3H3
InChIKeyBRSXWNVGHUCUSN-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

Doxepin
CID 3158
Sinequan
CID 667477
Doxepin Hydrochloride
CID 6419921
(Z)-Doxepin
CID 667468
7-(N,N-dipropylamino)-5,6,7,8-tetrahydronaphtho(2,3-b)dihydro-2,3-furan
CID 115007
3,3-Dimethyl-1-(3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-propyl)piperidine
CID 10245193
1-Propanamine, 3-(dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
CID 14675
Cidoxepin Hydrochloride
CID 5281088
1-[4-(5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-3,3-dimethyl-piperidine
CID 10595029
4-Benzyl-1-[3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperidine
CID 10595772
4-[2-(2,3-Dimethylphenoxy)ethyl]morpholine
CID 867229
4-[2-(3,5-Dimethylphenoxy)ethyl]morpholine
CID 868438

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine?
The IUPAC name of 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine (CID 2057869) is 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine.
What is the SMILES notation for 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine?
The canonical SMILES for 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine is Cc1cc(C)c(C)c(OCCCCN2CCCCC2)c1.
What is the InChIKey of 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine?
The InChIKey is BRSXWNVGHUCUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-15-13-16(2)17(3)18(14-15)20-12-8-7-11-19-9-5-4-6-10-19/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-[4-(2,3,5-trimethylphenoxy)butyl]piperidine?
1-[4-(2,3,5-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-(2,3,5-trimethylphenoxy)butyl]piperidine is sourced from PubChem (CID 2057869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).