(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol

C51H50N2O5 — CID 91107546

IUPAC(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
SMILESNc1cc(OC[C@@H](O)CNC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C51H50N2O5/c52-48-32-47(29-30-50(48)58-36-41-19-11-4-12-20-41)57-37-44(54)33-53-49(31-38-13-5-1-6-14-38)51(42-21-25-45(26-22-42)55-34-39-15-7-2-8-16-39)43-23-27-46(28-24-43)56-35-40-17-9-3-10-18-40/h1-30,32,44,49,51,53-54H,31,33-37,52H2/t44-,49?/m0/s1
InChIKeyPBCOTMRMPQTDHR-QXRKIAQLSA-N
MW770.97 g/mol
LogP9.78
Rot. Bonds20

About (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol

(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol (PubChem CID 91107546) has the molecular formula C51H50N2O5 and a molecular weight of 770.97 g/mol. Its IUPAC name is (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
PubChem CID91107546
Molecular FormulaC51H50N2O5
Molecular Weight770.97 g/mol
Exact Mass770.37
IUPAC Name(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
SMILESNc1cc(OC[C@@H](O)CNC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C51H50N2O5/c52-48-32-47(29-30-50(48)58-36-41-19-11-4-12-20-41)57-37-44(54)33-53-49(31-38-13-5-1-6-14-38)51(42-21-25-45(26-22-42)55-34-39-15-7-2-8-16-39)43-23-27-46(28-24-43)56-35-40-17-9-3-10-18-40/h1-30,32,44,49,51,53-54H,31,33-37,52H2/t44-,49?/m0/s1
InChIKeyPBCOTMRMPQTDHR-QXRKIAQLSA-N
XLogP9.78
TPSA95.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 91502004
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 22863117
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-[3,4-bis(phenylmethoxy)phenoxy]propan-2-ol
CID 153397125
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
5-(dimethoxymethyl)-2-phenylmethoxyaniline
CID 154099564
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175022615
1-(2-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13208810
5-(difluoromethyl)-2-(4-phenylmethoxyphenoxy)aniline
CID 141002998
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
CID 21397706

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol (CID 91107546) is (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol is Nc1cc(OC[C@@H](O)CNC(Cc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol?
The InChIKey is PBCOTMRMPQTDHR-QXRKIAQLSA-N. The full InChI is InChI=1S/C51H50N2O5/c52-48-32-47(29-30-50(48)58-36-41-19-11-4-12-20-41)57-37-44(54)33-53-49(31-38-13-5-1-6-14-38)51(42-21-25-45(26-22-42)55-34-39-15-7-2-8-16-39)43-23-27-46(28-24-43)56-35-40-17-9-3-10-18-40/h1-30,32,44,49,51,53-54H,31,33-37,52H2/t44-,49?/m0/s1.
What are the key properties of (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol?
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol has a molecular weight of 770.97 g/mol, XLogP of 9.78, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 91107546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).