2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol

C16H26N2O2 — CID 171189973

IUPAC2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N2CCNCC2)C(C)(C)CO)c1
InChIInChI=1S/C16H26N2O2/c1-12-4-5-14(20)13(10-12)15(16(2,3)11-19)18-8-6-17-7-9-18/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeySWAFHOQOUDPTCE-HNNXBMFYSA-N
MW278.40 g/mol
LogP1.67
Rot. Bonds4

About 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol

2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol (PubChem CID 171189973) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
PubChem CID171189973
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N2CCNCC2)C(C)(C)CO)c1
InChIInChI=1S/C16H26N2O2/c1-12-4-5-14(20)13(10-12)15(16(2,3)11-19)18-8-6-17-7-9-18/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeySWAFHOQOUDPTCE-HNNXBMFYSA-N
XLogP1.67
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]naphthalen-1-ol
CID 171190699
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178091
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(5-bromo-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190576
4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-dimethylphenol
CID 171189836
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
(3S)-2,2-difluoro-3-(2-fluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171175601
(3S)-3-(2,6-difluoro-3-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180645
(3S)-3-(3-fluoro-2-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175810

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol?
The IUPAC name of 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol (CID 171189973) is 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol.
What is the SMILES notation for 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol?
The canonical SMILES for 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol is Cc1ccc(O)c([C@H](N2CCNCC2)C(C)(C)CO)c1.
What is the InChIKey of 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol?
The InChIKey is SWAFHOQOUDPTCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-4-5-14(20)13(10-12)15(16(2,3)11-19)18-8-6-17-7-9-18/h4-5,10,15,17,19-20H,6-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol?
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol has a molecular weight of 278.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol is sourced from PubChem (CID 171189973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).