1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride

C20H30Cl3N3O2 — CID 3049135

IUPAC1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
SMILESCc1ccccc1N1CCN(CC(O)COc2ccccc2N)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H27N3O2.3ClH/c1-16-6-2-4-8-19(16)23-12-10-22(11-13-23)14-17(24)15-25-20-9-5-3-7-18(20)21;;;/h2-9,17,24H,10-15,21H2,1H3;3*1H
InChIKeyGTUGPQOAMMSPRV-UHFFFAOYSA-N
MW450.84 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride

1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride (PubChem CID 3049135) has the molecular formula C20H30Cl3N3O2 and a molecular weight of 450.84 g/mol. Its IUPAC name is 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride.

Molecular Properties

Compound Name1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
PubChem CID3049135
Molecular FormulaC20H30Cl3N3O2
Molecular Weight450.84 g/mol
Exact Mass449.14
IUPAC Name1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride
SMILESCc1ccccc1N1CCN(CC(O)COc2ccccc2N)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H27N3O2.3ClH/c1-16-6-2-4-8-19(16)23-12-10-22(11-13-23)14-17(24)15-25-20-9-5-3-7-18(20)21;;;/h2-9,17,24H,10-15,21H2,1H3;3*1H
InChIKeyGTUGPQOAMMSPRV-UHFFFAOYSA-N
XLogP3.40
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.84
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 1050588
1-[2-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]propan-1-one
CID 73348151
N-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 57259350
1-(2-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364467
1-(2,3-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 18807413
1-amino-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 82297180
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
1-[4-[(2R)-2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 1259558
1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 14751807
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride?
The IUPAC name of 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride (CID 3049135) is 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride.
What is the SMILES notation for 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride?
The canonical SMILES for 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride is Cc1ccccc1N1CCN(CC(O)COc2ccccc2N)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride?
The InChIKey is GTUGPQOAMMSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.3ClH/c1-16-6-2-4-8-19(16)23-12-10-22(11-13-23)14-17(24)15-25-20-9-5-3-7-18(20)21;;;/h2-9,17,24H,10-15,21H2,1H3;3*1H.
What are the key properties of 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride?
1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride has a molecular weight of 450.84 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenoxy)-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;trihydrochloride is sourced from PubChem (CID 3049135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).