(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride

C18H31ClN2O2 — CID 171190160

IUPAC(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14(2)22-16-7-5-15(6-8-16)17(18(3,4)13-21)20-11-9-19-10-12-20;/h5-8,14,17,19,21H,9-13H2,1-4H3;1H/t17-;/m0./s1
InChIKeyQWHVCVNAACBHMD-LMOVPXPDSA-N
MW342.91 g/mol
LogP2.86
Rot. Bonds6

About (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride

(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride (PubChem CID 171190160) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
PubChem CID171190160
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Oc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-14(2)22-16-7-5-15(6-8-16)17(18(3,4)13-21)20-11-9-19-10-12-20;/h5-8,14,17,19,21H,9-13H2,1-4H3;1H/t17-;/m0./s1
InChIKeyQWHVCVNAACBHMD-LMOVPXPDSA-N
XLogP2.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3R)-2,2-dimethyl-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190739
(3S)-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride
CID 171189675
(3S)-3-(4-ethylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190333
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The IUPAC name of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride (CID 171190160) is (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride is CC(C)Oc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1.Cl.
What is the InChIKey of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
The InChIKey is QWHVCVNAACBHMD-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-14(2)22-16-7-5-15(6-8-16)17(18(3,4)13-21)20-11-9-19-10-12-20;/h5-8,14,17,19,21H,9-13H2,1-4H3;1H/t17-;/m0./s1.
What are the key properties of (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride?
(3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171190160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).