1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
C81H87F3N4O6 — CID 158871701
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
SMILESOC(COc1ccc(-c2ccccn2)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C2CCCCC2)cc1)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H35NO2.C28H28N2O2.C24H24F3NO2/c31-28(23-32-29-18-16-27(17-19-29)26-14-8-3-9-15-26)22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25;31-26(22-32-27-16-14-25(15-17-27)28-13-7-8-18-29-28)21-30(19-23-9-3-1-4-10-23)20-24-11-5-2-6-12-24;25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-2,4-7,10-13,16-19,26,28,31H,3,8-9,14-15,20-23H2;1-18,26,31H,19-22H2;1-14,22,29H,15-18H2
InChIKeyJBXQUDPXNQLBHG-UHFFFAOYSA-N
MW1269.60 g/mol
LogP16.51
Rot. Bonds29
About 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 158871701) has the molecular formula C81H87F3N4O6 and a molecular weight of 1269.60 g/mol. Its IUPAC name is 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
Molecular Properties
| Compound Name | 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol |
|---|---|
| PubChem CID | 158871701 |
| Molecular Formula | C81H87F3N4O6 |
| Molecular Weight | 1269.60 g/mol |
| Exact Mass | 1268.66 |
| IUPAC Name | 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol |
| SMILES | OC(COc1ccc(-c2ccccn2)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C2CCCCC2)cc1)CN(Cc1ccccc1)Cc1ccccc1 |
| InChI | InChI=1S/C29H35NO2.C28H28N2O2.C24H24F3NO2/c31-28(23-32-29-18-16-27(17-19-29)26-14-8-3-9-15-26)22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25;31-26(22-32-27-16-14-25(15-17-27)28-13-7-8-18-29-28)21-30(19-23-9-3-1-4-10-23)20-24-11-5-2-6-12-24;25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-2,4-7,10-13,16-19,26,28,31H,3,8-9,14-15,20-23H2;1-18,26,31H,19-22H2;1-14,22,29H,15-18H2 |
| InChIKey | JBXQUDPXNQLBHG-UHFFFAOYSA-N |
| XLogP | 16.51 |
| TPSA | 110.99 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1269.60 |
| LogP ≤ 5 | 16.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (CID 158871701) is 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is OC(COc1ccc(-c2ccccn2)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)Cc1ccccc1.OC(COc1ccc(C2CCCCC2)cc1)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is JBXQUDPXNQLBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO2.C28H28N2O2.C24H24F3NO2/c31-28(23-32-29-18-16-27(17-19-29)26-14-8-3-9-15-26)22-30(20-24-10-4-1-5-11-24)21-25-12-6-2-7-13-25;31-26(22-32-27-16-14-25(15-17-27)28-13-7-8-18-29-28)21-30(19-23-9-3-1-4-10-23)20-24-11-5-2-6-12-24;25-24(26,27)21-11-13-23(14-12-21)30-18-22(29)17-28(15-19-7-3-1-4-8-19)16-20-9-5-2-6-10-20/h1-2,4-7,10-13,16-19,26,28,31H,3,8-9,14-15,20-23H2;1-18,26,31H,19-22H2;1-14,22,29H,15-18H2.
What are the key properties of 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol?
1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 1269.60 g/mol, XLogP of 16.51, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 158871701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158871701 — identifiers, structure, computed properties (public domain)
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