4-(octoxymethyl)-1,2,3,6-tetrahydropyridine

C14H27NO — CID 114404533

IUPAC4-(octoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCCCOCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-2-3-4-5-6-7-12-16-13-14-8-10-15-11-9-14/h8,15H,2-7,9-13H2,1H3
InChIKeyACXKAMVLRRLCSN-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.28
Rot. Bonds9

About 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine

4-(octoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404533) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(octoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404533
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-(octoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCCCCCCCCOCC1=CCNCC1
InChIInChI=1S/C14H27NO/c1-2-3-4-5-6-7-12-16-13-14-8-10-15-11-9-14/h8,15H,2-7,9-13H2,1H3
InChIKeyACXKAMVLRRLCSN-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine 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

4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602
4-(Pentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102982177
4-(2-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 103283983
1-(cyclohexen-1-yl)-N-ethyl-4-methoxybutan-1-amine
CID 106653099
1-(cyclohexen-1-yl)-4-methoxy-N-propylbutan-1-amine
CID 106653101
1-(cyclohexen-1-yl)-4-ethoxy-N-methylbutan-1-amine
CID 106657291
1-(cyclohexen-1-yl)-4-ethoxy-N-propylbutan-1-amine
CID 106657441
1-(cyclohexen-1-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 106657527
7-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-amine
CID 113581631
4-(Cyclohexyloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404451

Frequently Asked Questions

What is the IUPAC name of 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404533) is 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine is CCCCCCCCOCC1=CCNCC1.
What is the InChIKey of 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is ACXKAMVLRRLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-2-3-4-5-6-7-12-16-13-14-8-10-15-11-9-14/h8,15H,2-7,9-13H2,1H3.
What are the key properties of 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(octoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 225.38 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).