4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol

C17H28N2O2 — CID 171189836

IUPAC4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C17H28N2O2/c1-12-9-14(21)10-13(2)15(12)16(17(3,4)11-20)19-7-5-18-6-8-19/h9-10,16,18,20-21H,5-8,11H2,1-4H3/t16-/m0/s1
InChIKeyMRXWMSCQVDCNSA-INIZCTEOSA-N
MW292.42 g/mol
LogP1.97
Rot. Bonds4

About 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol

4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol (PubChem CID 171189836) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
PubChem CID171189836
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
SMILESCc1cc(O)cc(C)c1[C@H](N1CCNCC1)C(C)(C)CO
InChIInChI=1S/C17H28N2O2/c1-12-9-14(21)10-13(2)15(12)16(17(3,4)11-20)19-7-5-18-6-8-19/h9-10,16,18,20-21H,5-8,11H2,1-4H3/t16-/m0/s1
InChIKeyMRXWMSCQVDCNSA-INIZCTEOSA-N
XLogP1.97
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
(3S)-3-(4-bromo-2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171180396
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171285559
(3S)-3-(2,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179281
(3S)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189797
(3R)-3-anthracen-9-yl-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190386
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(2-chloro-3,6-difluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171177098
3,5-dimethyl-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285589

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol?
The IUPAC name of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol (CID 171189836) is 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol?
The canonical SMILES for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol is Cc1cc(O)cc(C)c1[C@H](N1CCNCC1)C(C)(C)CO.
What is the InChIKey of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol?
The InChIKey is MRXWMSCQVDCNSA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12-9-14(21)10-13(2)15(12)16(17(3,4)11-20)19-7-5-18-6-8-19/h9-10,16,18,20-21H,5-8,11H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol?
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol has a molecular weight of 292.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol is sourced from PubChem (CID 171189836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).