2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol

C19H24N2O — CID 141340169

IUPAC2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol
SMILESC[C@@H]1CN(Cc2cccc(-c3ccccc3)c2O)C[C@H](C)N1
InChIInChI=1S/C19H24N2O/c1-14-11-21(12-15(2)20-14)13-17-9-6-10-18(19(17)22)16-7-4-3-5-8-16/h3-10,14-15,20,22H,11-13H2,1-2H3/t14-,15+
InChIKeyATSGFJXQGGBHJN-GASCZTMLSA-N
MW296.41 g/mol
LogP3.24
Rot. Bonds3

About 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol

2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol (PubChem CID 141340169) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol.

Molecular Properties

Compound Name2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol
PubChem CID141340169
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol
SMILESC[C@@H]1CN(Cc2cccc(-c3ccccc3)c2O)C[C@H](C)N1
InChIInChI=1S/C19H24N2O/c1-14-11-21(12-15(2)20-14)13-17-9-6-10-18(19(17)22)16-7-4-3-5-8-16/h3-10,14-15,20,22H,11-13H2,1-2H3/t14-,15+
InChIKeyATSGFJXQGGBHJN-GASCZTMLSA-N
XLogP3.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol?
The IUPAC name of 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol (CID 141340169) is 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol.
What is the SMILES notation for 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol?
The canonical SMILES for 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol is C[C@@H]1CN(Cc2cccc(-c3ccccc3)c2O)C[C@H](C)N1.
What is the InChIKey of 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol?
The InChIKey is ATSGFJXQGGBHJN-GASCZTMLSA-N. The full InChI is InChI=1S/C19H24N2O/c1-14-11-21(12-15(2)20-14)13-17-9-6-10-18(19(17)22)16-7-4-3-5-8-16/h3-10,14-15,20,22H,11-13H2,1-2H3/t14-,15+.
What are the key properties of 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol?
2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol has a molecular weight of 296.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-6-phenylphenol is sourced from PubChem (CID 141340169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).