2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol

C36H42N2O2 — CID 101490678

IUPAC2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol
SMILESCN(CC(O)(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N(C)CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N2O2/c1-37(27-35(39,29-17-7-3-8-18-29)30-19-9-4-10-20-30)33-25-15-16-26-34(33)38(2)28-36(40,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-14,17-24,33-34,39-40H,15-16,25-28H2,1-2H3/t33-,34-/m0/s1
InChIKeyHQGMYSJULAVCNT-HEVIKAOCSA-N
MW534.74 g/mol
LogP6.03
Rot. Bonds10

About 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol

2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol (PubChem CID 101490678) has the molecular formula C36H42N2O2 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol.

Molecular Properties

Compound Name2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol
PubChem CID101490678
Molecular FormulaC36H42N2O2
Molecular Weight534.74 g/mol
Exact Mass534.32
IUPAC Name2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol
SMILESCN(CC(O)(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N(C)CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H42N2O2/c1-37(27-35(39,29-17-7-3-8-18-29)30-19-9-4-10-20-30)33-25-15-16-26-34(33)38(2)28-36(40,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-14,17-24,33-34,39-40H,15-16,25-28H2,1-2H3/t33-,34-/m0/s1
InChIKeyHQGMYSJULAVCNT-HEVIKAOCSA-N
XLogP6.03
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol?
The IUPAC name of 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol (CID 101490678) is 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol.
What is the SMILES notation for 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol?
The canonical SMILES for 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol is CN(CC(O)(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@@H]1N(C)CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol?
The InChIKey is HQGMYSJULAVCNT-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H42N2O2/c1-37(27-35(39,29-17-7-3-8-18-29)30-19-9-4-10-20-30)33-25-15-16-26-34(33)38(2)28-36(40,31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-14,17-24,33-34,39-40H,15-16,25-28H2,1-2H3/t33-,34-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol?
2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol has a molecular weight of 534.74 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-[(2-hydroxy-2,2-diphenylethyl)-methylamino]cyclohexyl]-methylamino]-1,1-diphenylethanol is sourced from PubChem (CID 101490678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).