2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol

C54H64N2O2 — CID 122387316

IUPAC2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCN(C)CCN(Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O
InChIInChI=1S/C54H64N2O2/c1-51(2,41-23-15-11-16-24-41)45-33-39(49(57)47(35-45)53(5,6)43-27-19-13-20-28-43)37-56(32-31-55(9)10)38-40-34-46(52(3,4)42-25-17-12-18-26-42)36-48(50(40)58)54(7,8)44-29-21-14-22-30-44/h11-30,33-36,57-58H,31-32,37-38H2,1-10H3
InChIKeyVMWVEDUTEAAXRZ-UHFFFAOYSA-N
MW773.12 g/mol
LogP11.97
Rot. Bonds15

About 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol

2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol (PubChem CID 122387316) has the molecular formula C54H64N2O2 and a molecular weight of 773.12 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
PubChem CID122387316
Molecular FormulaC54H64N2O2
Molecular Weight773.12 g/mol
Exact Mass772.50
IUPAC Name2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
SMILESCN(C)CCN(Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O
InChIInChI=1S/C54H64N2O2/c1-51(2,41-23-15-11-16-24-41)45-33-39(49(57)47(35-45)53(5,6)43-27-19-13-20-28-43)37-56(32-31-55(9)10)38-40-34-46(52(3,4)42-25-17-12-18-26-42)36-48(50(40)58)54(7,8)44-29-21-14-22-30-44/h11-30,33-36,57-58H,31-32,37-38H2,1-10H3
InChIKeyVMWVEDUTEAAXRZ-UHFFFAOYSA-N
XLogP11.97
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.12
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol (CID 122387316) is 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol is CN(C)CCN(Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O)Cc1cc(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c1O.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
The InChIKey is VMWVEDUTEAAXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N2O2/c1-51(2,41-23-15-11-16-24-41)45-33-39(49(57)47(35-45)53(5,6)43-27-19-13-20-28-43)37-56(32-31-55(9)10)38-40-34-46(52(3,4)42-25-17-12-18-26-42)36-48(50(40)58)54(7,8)44-29-21-14-22-30-44/h11-30,33-36,57-58H,31-32,37-38H2,1-10H3.
What are the key properties of 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol?
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol has a molecular weight of 773.12 g/mol, XLogP of 11.97, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 122387316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).