(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol

C28H36N2O4 — CID 41066855

IUPAC(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
SMILESO[C@H](CNCCc1ccccc1)COc1ccc(OC[C@H](O)CNCCc2ccccc2)cc1
InChIInChI=1S/C28H36N2O4/c31-25(19-29-17-15-23-7-3-1-4-8-23)21-33-27-11-13-28(14-12-27)34-22-26(32)20-30-18-16-24-9-5-2-6-10-24/h1-14,25-26,29-32H,15-22H2/t25-,26-/m1/s1
InChIKeyGGHVOBZSGLNUTN-CLJLJLNGSA-N
MW464.61 g/mol
LogP2.83
Rot. Bonds16

About (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol

(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol (PubChem CID 41066855) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
PubChem CID41066855
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
SMILESO[C@H](CNCCc1ccccc1)COc1ccc(OC[C@H](O)CNCCc2ccccc2)cc1
InChIInChI=1S/C28H36N2O4/c31-25(19-29-17-15-23-7-3-1-4-8-23)21-33-27-11-13-28(14-12-27)34-22-26(32)20-30-18-16-24-9-5-2-6-10-24/h1-14,25-26,29-32H,15-22H2/t25-,26-/m1/s1
InChIKeyGGHVOBZSGLNUTN-CLJLJLNGSA-N
XLogP2.83
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol with MolForge

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Related Compounds

4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
1-[(2-methylpropan-2-yl)oxy]-3-(2-phenylethylamino)propan-2-ol
CID 60634058
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol (CID 41066855) is (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol is O[C@H](CNCCc1ccccc1)COc1ccc(OC[C@H](O)CNCCc2ccccc2)cc1.
What is the InChIKey of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol?
The InChIKey is GGHVOBZSGLNUTN-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H36N2O4/c31-25(19-29-17-15-23-7-3-1-4-8-23)21-33-27-11-13-28(14-12-27)34-22-26(32)20-30-18-16-24-9-5-2-6-10-24/h1-14,25-26,29-32H,15-22H2/t25-,26-/m1/s1.
What are the key properties of (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol?
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol has a molecular weight of 464.61 g/mol, XLogP of 2.83, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol is sourced from PubChem (CID 41066855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).