1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol

C28H33F3N2O3 — CID 24848799

IUPAC1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
SMILESCCNc1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H33F3N2O3/c1-3-32-23-11-15-25(16-12-23)35-20-24(34)19-33(2)18-17-27(21-7-5-4-6-8-21)36-26-13-9-22(10-14-26)28(29,30)31/h4-16,24,27,32,34H,3,17-20H2,1-2H3
InChIKeyIWYTUWMBDRWLJL-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.02
Rot. Bonds13

About 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol

1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol (PubChem CID 24848799) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
PubChem CID24848799
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol
SMILESCCNc1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H33F3N2O3/c1-3-32-23-11-15-25(16-12-23)35-20-24(34)19-33(2)18-17-27(21-7-5-4-6-8-21)36-26-13-9-22(10-14-26)28(29,30)31/h4-16,24,27,32,34H,3,17-20H2,1-2H3
InChIKeyIWYTUWMBDRWLJL-UHFFFAOYSA-N
XLogP6.02
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tetrakis(1-[4-[2-hydroxy-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propoxy]phenyl]ethanone);hydrate
CID 24848584
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
2-[methyl-[3-phenyl-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]amino]acetic acid
CID 22679172
2-[[3-[4-(1,1-difluoroethyl)phenoxy]-3-phenylpropyl]-methylamino]acetic acid
CID 21301133
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736
N-deuterio-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 138402735
5-bromo-N,4-dimethyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]penta-2,3-dien-1-amine
CID 88947630
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-N-methyl-4-(methylamino)butanamide
CID 119740676
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 59581884
(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The IUPAC name of 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol (CID 24848799) is 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol.
What is the SMILES notation for 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The canonical SMILES for 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol is CCNc1ccc(OCC(O)CN(C)CCC(Oc2ccc(C(F)(F)F)cc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
The InChIKey is IWYTUWMBDRWLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-3-32-23-11-15-25(16-12-23)35-20-24(34)19-33(2)18-17-27(21-7-5-4-6-8-21)36-26-13-9-22(10-14-26)28(29,30)31/h4-16,24,27,32,34H,3,17-20H2,1-2H3.
What are the key properties of 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol?
1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol has a molecular weight of 502.58 g/mol, XLogP of 6.02, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylamino)phenoxy]-3-[methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amino]propan-2-ol is sourced from PubChem (CID 24848799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).