1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride

C18H31Cl3N2O2 — CID 16832245

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride (PubChem CID 16832245) has the molecular formula C18H31Cl3N2O2 and a molecular weight of 413.82 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
• PubChem CID: 16832245
• Molecular Formula: C18H31Cl3N2O2
• Molecular Weight: 413.82 g/mol
• Exact Mass: 412.15
• IUPAC Name: 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride
• SMILES: Cc1ccc(Cl)cc1N1CCN(CC(O)COC(C)(C)C)CC1.Cl.Cl
• InChI: InChI=1S/C18H29ClN2O2.2ClH/c1-14-5-6-15(19)11-17(14)21-9-7-20(8-10-21)12-16(22)13-23-18(2,3)4;;/h5-6,11,16,22H,7-10,12-13H2,1-4H3;2*1H
• InChIKey: GKVWMHQQCWHYGB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.82
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride?

The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride (CID 16832245) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride.

What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride?

The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COC(C)(C)C)CC1.Cl.Cl.

What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride?

The InChIKey is GKVWMHQQCWHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O2.2ClH/c1-14-5-6-15(19)11-17(14)21-9-7-20(8-10-21)12-16(22)13-23-18(2,3)4;;/h5-6,11,16,22H,7-10,12-13H2,1-4H3;2*1H.

What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride?

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride has a molecular weight of 413.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16832245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).