4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine

C14H19NO — CID 18791720

IUPAC4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCOCC1=C(Cc2ccccc2)CCNC1
InChIInChI=1S/C14H19NO/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3
InChIKeyBXAGJEXLYBCMNN-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.17
Rot. Bonds4

About 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine

4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 18791720) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID18791720
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCOCC1=C(Cc2ccccc2)CCNC1
InChIInChI=1S/C14H19NO/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3
InChIKeyBXAGJEXLYBCMNN-UHFFFAOYSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine (CID 18791720) is 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine is COCC1=C(Cc2ccccc2)CCNC1.
What is the InChIKey of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is BXAGJEXLYBCMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3.
What are the key properties of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine?
4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 217.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 18791720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).