(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol

C32H35NO5 — CID 22863117

IUPAC(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESCOc1ccc(C(Cc2ccccc2)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C32H35NO5/c1-35-31-18-13-26(20-32(31)36-2)30(19-24-9-5-3-6-10-24)33-21-27(34)23-38-29-16-14-28(15-17-29)37-22-25-11-7-4-8-12-25/h3-18,20,27,30,33-34H,19,21-23H2,1-2H3/t27-,30?/m0/s1
InChIKeyUJAPAPWFSAJIBY-CEBUJLNPSA-N
MW513.63 g/mol
LogP5.60
Rot. Bonds14

About (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol

(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol (PubChem CID 22863117) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
PubChem CID22863117
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESCOc1ccc(C(Cc2ccccc2)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C32H35NO5/c1-35-31-18-13-26(20-32(31)36-2)30(19-24-9-5-3-6-10-24)33-21-27(34)23-38-29-16-14-28(15-17-29)37-22-25-11-7-4-8-12-25/h3-18,20,27,30,33-34H,19,21-23H2,1-2H3/t27-,30?/m0/s1
InChIKeyUJAPAPWFSAJIBY-CEBUJLNPSA-N
XLogP5.60
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2H-benzotriazol-5-yloxy)-3-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]propan-2-ol
CID 19694495
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
(2S)-1-(3-amino-4-phenylmethoxyphenoxy)-3-[[3-phenyl-1,1-bis(4-phenylmethoxyphenyl)propan-2-yl]amino]propan-2-ol
CID 91107546
(1R)-2-[[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-pyridin-3-ylethanol
CID 22881914
1-(2-methoxy-4-phenylmethoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol;N-methylformamide
CID 21397706
4-[3-amino-4-(3,4-dimethoxyphenyl)-2-hydroxy-5-phenylpentoxy]phenol
CID 67638479
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]hydrazine
CID 105212929
1-[4-[[2-hydroxy-3-(propan-2-ylamino)propoxy]-phenylmethoxymethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175022615
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-1-(4-hydroxyphenyl)-3-phenylpropyl]phenol
CID 91502004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol (CID 22863117) is (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol is COc1ccc(C(Cc2ccccc2)NC[C@H](O)COc2ccc(OCc3ccccc3)cc2)cc1OC.
What is the InChIKey of (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The InChIKey is UJAPAPWFSAJIBY-CEBUJLNPSA-N. The full InChI is InChI=1S/C32H35NO5/c1-35-31-18-13-26(20-32(31)36-2)30(19-24-9-5-3-6-10-24)33-21-27(34)23-38-29-16-14-28(15-17-29)37-22-25-11-7-4-8-12-25/h3-18,20,27,30,33-34H,19,21-23H2,1-2H3/t27-,30?/m0/s1.
What are the key properties of (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
(2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol has a molecular weight of 513.63 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-3-(4-phenylmethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 22863117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).