4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine

C12H14ClNO — CID 79712172

IUPAC4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
SMILESCOc1cc(C2=CCNCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-4,8,14H,5-7H2,1H3
InChIKeyKNCXAXTUGLYRLN-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.73
Rot. Bonds2

About 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine

4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine (PubChem CID 79712172) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
PubChem CID79712172
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine
SMILESCOc1cc(C2=CCNCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-4,8,14H,5-7H2,1H3
InChIKeyKNCXAXTUGLYRLN-UHFFFAOYSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine (CID 79712172) is 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine is COc1cc(C2=CCNCC2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is KNCXAXTUGLYRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-15-12-8-10(2-3-11(12)13)9-4-6-14-7-5-9/h2-4,8,14H,5-7H2,1H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine?
4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 223.70 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 79712172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).