1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde

C17H25NO2 — CID 62654942

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde
SMILESCc1ccc(C)c(OCCCN2CCCC(C=O)C2)c1
InChIInChI=1S/C17H25NO2/c1-14-6-7-15(2)17(11-14)20-10-4-9-18-8-3-5-16(12-18)13-19/h6-7,11,13,16H,3-5,8-10,12H2,1-2H3
InChIKeyUXHDGBBRTXUPQH-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.98
Rot. Bonds6

About 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde

1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde (PubChem CID 62654942) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde
PubChem CID62654942
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde
SMILESCc1ccc(C)c(OCCCN2CCCC(C=O)C2)c1
InChIInChI=1S/C17H25NO2/c1-14-6-7-15(2)17(11-14)20-10-4-9-18-8-3-5-16(12-18)13-19/h6-7,11,13,16H,3-5,8-10,12H2,1-2H3
InChIKeyUXHDGBBRTXUPQH-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
CID 61295726
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707
1-[3-(2,5-dimethylphenoxy)propyl]azetidin-3-amine
CID 65250062
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266
2-[1-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728149
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
1-[2-(2,5-dimethylphenoxy)ethyl]-3-methylpiperidin-4-ol
CID 114681408
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
1-[1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490979
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde (CID 62654942) is 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde is Cc1ccc(C)c(OCCCN2CCCC(C=O)C2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde?
The InChIKey is UXHDGBBRTXUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14-6-7-15(2)17(11-14)20-10-4-9-18-8-3-5-16(12-18)13-19/h6-7,11,13,16H,3-5,8-10,12H2,1-2H3.
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde?
1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde has a molecular weight of 275.39 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62654942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).