1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol

C29H39NO2 — CID 24854098

IUPAC1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
SMILESCCc1ccc(CCNCC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H39NO2/c1-2-21-3-5-22(6-4-21)11-12-30-19-27(31)20-32-28-9-7-26(8-10-28)29-16-23-13-24(17-29)15-25(14-23)18-29/h3-10,23-25,27,30-31H,2,11-20H2,1H3
InChIKeyATVNWQRPGSCVGA-UHFFFAOYSA-N
MW433.64 g/mol
LogP5.29
Rot. Bonds10

About 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol

1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol (PubChem CID 24854098) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
PubChem CID24854098
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
SMILESCCc1ccc(CCNCC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H39NO2/c1-2-21-3-5-22(6-4-21)11-12-30-19-27(31)20-32-28-9-7-26(8-10-28)29-16-23-13-24(17-29)15-25(14-23)18-29/h3-10,23-25,27,30-31H,2,11-20H2,1H3
InChIKeyATVNWQRPGSCVGA-UHFFFAOYSA-N
XLogP5.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
(2R)-1-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
5-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]pentan-2-ol
CID 106131486
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
1-(4-ethylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640128
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
1-(4-ethylphenoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol (CID 24854098) is 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol is CCc1ccc(CCNCC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol?
The InChIKey is ATVNWQRPGSCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-2-21-3-5-22(6-4-21)11-12-30-19-27(31)20-32-28-9-7-26(8-10-28)29-16-23-13-24(17-29)15-25(14-23)18-29/h3-10,23-25,27,30-31H,2,11-20H2,1H3.
What are the key properties of 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol?
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol has a molecular weight of 433.64 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 24854098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).