2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine

C20H31NO — CID 11857790

IUPAC2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine
SMILESC=CCCCc1ccc(OCCCN2CCCCC2C)cc1
InChIInChI=1S/C20H31NO/c1-3-4-5-10-19-11-13-20(14-12-19)22-17-8-16-21-15-7-6-9-18(21)2/h3,11-14,18H,1,4-10,15-17H2,2H3
InChIKeyDVDWMDHZAKUHOX-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.84
Rot. Bonds9

About 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine

2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine (PubChem CID 11857790) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine
PubChem CID11857790
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine
SMILESC=CCCCc1ccc(OCCCN2CCCCC2C)cc1
InChIInChI=1S/C20H31NO/c1-3-4-5-10-19-11-13-20(14-12-19)22-17-8-16-21-15-7-6-9-18(21)2/h3,11-14,18H,1,4-10,15-17H2,2H3
InChIKeyDVDWMDHZAKUHOX-UHFFFAOYSA-N
XLogP4.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
2-[4-[2-(2-methylpiperidin-1-yl)ethoxy]phenyl]ethanamine
CID 43253338
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
4-[4-(2-methylpiperidin-1-yl)butyl]phenol
CID 82187998
4-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
CID 6504237
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine?
The IUPAC name of 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine (CID 11857790) is 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine.
What is the SMILES notation for 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine?
The canonical SMILES for 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine is C=CCCCc1ccc(OCCCN2CCCCC2C)cc1.
What is the InChIKey of 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine?
The InChIKey is DVDWMDHZAKUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-4-5-10-19-11-13-20(14-12-19)22-17-8-16-21-15-7-6-9-18(21)2/h3,11-14,18H,1,4-10,15-17H2,2H3.
What are the key properties of 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine?
2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine has a molecular weight of 301.47 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-pent-4-enylphenoxy)propyl]piperidine is sourced from PubChem (CID 11857790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).