1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde

C16H23NO2 — CID 62654960

IUPAC1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
SMILESCc1cccc(OCCCN2CCCCC2C=O)c1
InChIInChI=1S/C16H23NO2/c1-14-6-4-8-16(12-14)19-11-5-10-17-9-3-2-7-15(17)13-18/h4,6,8,12-13,15H,2-3,5,7,9-11H2,1H3
InChIKeyYGKUTDBGRVCNRN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde

1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde (PubChem CID 62654960) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
PubChem CID62654960
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
SMILESCc1cccc(OCCCN2CCCCC2C=O)c1
InChIInChI=1S/C16H23NO2/c1-14-6-4-8-16(12-14)19-11-5-10-17-9-3-2-7-15(17)13-18/h4,6,8,12-13,15H,2-3,5,7,9-11H2,1H3
InChIKeyYGKUTDBGRVCNRN-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.82
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'}

Analyze 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-phenoxypropyl)piperidine-2-carbaldehyde
CID 62655361
N-methyl-1-[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methanamine
CID 63250259
[1-[3-(3-methylphenoxy)propyl]piperidin-2-yl]methyl benzenesulfonate
CID 19803901
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
3-[1-[3-(3-methylphenoxy)propyl]pyrrolidin-2-yl]propan-1-ol
CID 62467990
1-[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]ethanamine
CID 63255908
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
[1-[2-(3-methylphenoxy)ethyl]piperidin-2-yl]methanamine;hydrochloride
CID 119915967
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-[2-(2-methylphenoxy)ethyl]piperidine-2-carbaldehyde
CID 62654078
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde (CID 62654960) is 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde is Cc1cccc(OCCCN2CCCCC2C=O)c1.
What is the InChIKey of 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde?
The InChIKey is YGKUTDBGRVCNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14-6-4-8-16(12-14)19-11-5-10-17-9-3-2-7-15(17)13-18/h4,6,8,12-13,15H,2-3,5,7,9-11H2,1H3.
What are the key properties of 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde?
1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde has a molecular weight of 261.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62654960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).