[5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine

C₁₆H₂₁ClN₂O — CID 155469053

About [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine

[5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine (PubChem CID 155469053) has the molecular formula C₁₆H₂₁ClN₂O and a molecular weight of 292.81 g/mol. Its IUPAC name is [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine
• PubChem CID: 155469053
• Molecular Formula: C₁₆H₂₁ClN₂O
• Molecular Weight: 292.81 g/mol
• Exact Mass: 292.13
• IUPAC Name: [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine
• SMILES: [H]/N=C/c1cc(Cl)c(C2CCN(C3COC3)CC2)cc1C
• InChI: InChI=1S/C16H21ClN2O/c1-11-6-15(16(17)7-13(11)8-18)12-2-4-19(5-3-12)14-9-20-10-14/h6-8,12,14,18H,2-5,9-10H2,1H3/b18-8+
• InChIKey: KBEGAHLIBQJGNG-QGMBQPNBSA-N
• XLogP: 3.22
• TPSA: 36.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.81
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine?

The IUPAC name of [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine (CID 155469053) is [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine.

What is the SMILES notation for [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine?

The canonical SMILES for [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine is [H]/N=C/c1cc(Cl)c(C2CCN(C3COC3)CC2)cc1C.

What is the InChIKey of [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine?

The InChIKey is KBEGAHLIBQJGNG-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-11-6-15(16(17)7-13(11)8-18)12-2-4-19(5-3-12)14-9-20-10-14/h6-8,12,14,18H,2-5,9-10H2,1H3/b18-8+.

What are the key properties of [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine?

[5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine has a molecular weight of 292.81 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methanimine is sourced from PubChem (CID 155469053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155469053 — identifiers, structure, computed properties (public domain)

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