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

C14H20ClNO — CID 18791731

IUPAC4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCOCC1=C(Cc2ccccc2)CCNC1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12;/h2-6,15H,7-11H2,1H3;1H
InChIKeyMRTHQTIDGXVHFR-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.59
Rot. Bonds4

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

4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride (PubChem CID 18791731) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride
PubChem CID18791731
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride
SMILESCOCC1=C(Cc2ccccc2)CCNC1.Cl
InChIInChI=1S/C14H19NO.ClH/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12;/h2-6,15H,7-11H2,1H3;1H
InChIKeyMRTHQTIDGXVHFR-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.59
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;hydrochloride?
The IUPAC name of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride (CID 18791731) is 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride?
The canonical SMILES for 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride is COCC1=C(Cc2ccccc2)CCNC1.Cl.
What is the InChIKey of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride?
The InChIKey is MRTHQTIDGXVHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c1-16-11-14-10-15-8-7-13(14)9-12-5-3-2-4-6-12;/h2-6,15H,7-11H2,1H3;1H.
What are the key properties of 4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride?
4-benzyl-5-(methoxymethyl)-1,2,3,6-tetrahydropyridine;hydrochloride has a molecular weight of 253.77 g/mol, XLogP of 2.59, 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;hydrochloride is sourced from PubChem (CID 18791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).