4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride

C16H27ClN2O3 — CID 171190492

IUPAC4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cc(O)ccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-16(2,11-19)15(18-8-6-17-7-9-18)13-5-4-12(20)10-14(13)21-3;/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1
InChIKeyTUEXKWUNPUYHIN-XFULWGLBSA-N
MW330.86 g/mol
LogP1.79
Rot. Bonds5

About 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride

4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride (PubChem CID 171190492) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
PubChem CID171190492
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cc(O)ccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl
InChIInChI=1S/C16H26N2O3.ClH/c1-16(2,11-19)15(18-8-6-17-7-9-18)13-5-4-12(20)10-14(13)21-3;/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1
InChIKeyTUEXKWUNPUYHIN-XFULWGLBSA-N
XLogP1.79
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(5-bromo-2-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190515
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
(3R)-3-(2-ethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189996
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970
(3R)-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177181
(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
3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305112

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride (CID 171190492) is 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride is COc1cc(O)ccc1[C@@H](N1CCNCC1)C(C)(C)CO.Cl.
What is the InChIKey of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The InChIKey is TUEXKWUNPUYHIN-XFULWGLBSA-N. The full InChI is InChI=1S/C16H26N2O3.ClH/c1-16(2,11-19)15(18-8-6-17-7-9-18)13-5-4-12(20)10-14(13)21-3;/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride has a molecular weight of 330.86 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171190492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).