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

C21H29Cl3N2O2 — CID 2919872

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C21H27ClN2O2.2ClH/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)14-20(25)16-26-15-18-5-3-2-4-6-18;;/h2-8,13,20,25H,9-12,14-16H2,1H3;2*1H
InChIKeyCHHRIMLZBNIDFQ-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.19
Rot. Bonds7

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

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride (PubChem CID 2919872) has the molecular formula C21H29Cl3N2O2 and a molecular weight of 447.83 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride
PubChem CID2919872
Molecular FormulaC21H29Cl3N2O2
Molecular Weight447.83 g/mol
Exact Mass446.13
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C21H27ClN2O2.2ClH/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)14-20(25)16-26-15-18-5-3-2-4-6-18;;/h2-8,13,20,25H,9-12,14-16H2,1H3;2*1H
InChIKeyCHHRIMLZBNIDFQ-UHFFFAOYSA-N
XLogP4.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride (CID 2919872) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(CC(O)COCc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride?
The InChIKey is CHHRIMLZBNIDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2.2ClH/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)14-20(25)16-26-15-18-5-3-2-4-6-18;;/h2-8,13,20,25H,9-12,14-16H2,1H3;2*1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol;dihydrochloride has a molecular weight of 447.83 g/mol, XLogP of 4.19, 7 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-phenylmethoxypropan-2-ol;dihydrochloride is sourced from PubChem (CID 2919872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).