1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

C21H30Cl2N2O2 — CID 2882985

IUPAC1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1C.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(14-18(17)2)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H
InChIKeyHSLVXLRGZNMBRL-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.71
Rot. Bonds6

About 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 2882985) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID2882985
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1C.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(14-18(17)2)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H
InChIKeyHSLVXLRGZNMBRL-UHFFFAOYSA-N
XLogP3.71
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
(2S)-1-(3,4-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 692870
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2R)-1-(4-ethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 722988
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-phenylpiperazin-1-yl)-3-(4-propylphenoxy)propan-2-ol;dihydrochloride
CID 2769805

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 2882985) is 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1C.Cl.Cl.
What is the InChIKey of 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is HSLVXLRGZNMBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-17-8-9-21(14-18(17)2)25-16-20(24)15-22-10-12-23(13-11-22)19-6-4-3-5-7-19;;/h3-9,14,20,24H,10-13,15-16H2,1-2H3;2*1H.
What are the key properties of 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2882985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).