4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine

C12H14ClNO — CID 117125457

IUPAC4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESClc1cccc(OCC2=CCNCC2)c1
InChIInChI=1S/C12H14ClNO/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-4,8,14H,5-7,9H2
InChIKeyXTTVKYCRAYXAGD-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.64
Rot. Bonds3

About 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine

4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine (PubChem CID 117125457) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine
PubChem CID117125457
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine
SMILESClc1cccc(OCC2=CCNCC2)c1
InChIInChI=1S/C12H14ClNO/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-4,8,14H,5-7,9H2
InChIKeyXTTVKYCRAYXAGD-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.64
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-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine (CID 117125457) is 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine is Clc1cccc(OCC2=CCNCC2)c1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is XTTVKYCRAYXAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-11-2-1-3-12(8-11)15-9-10-4-6-14-7-5-10/h1-4,8,14H,5-7,9H2.
What are the key properties of 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine?
4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 223.70 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 117125457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).