3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol

C26H31NO7 — CID 41092609

IUPAC3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol
SMILESCOc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1
InChIInChI=1S/C26H31NO7/c1-31-23-6-10-25(11-7-23)33-17-21(29)15-27(19-4-3-5-20(28)14-19)16-22(30)18-34-26-12-8-24(32-2)9-13-26/h3-14,21-22,28-30H,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyGUMHGLZFELHKGS-VXKWHMMOSA-N
MW469.53 g/mol
LogP3.10
Rot. Bonds13

About 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol

3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol (PubChem CID 41092609) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol.

Molecular Properties

Compound Name3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol
PubChem CID41092609
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol
SMILESCOc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1
InChIInChI=1S/C26H31NO7/c1-31-23-6-10-25(11-7-23)33-17-21(29)15-27(19-4-3-5-20(28)14-19)16-22(30)18-34-26-12-8-24(32-2)9-13-26/h3-14,21-22,28-30H,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyGUMHGLZFELHKGS-VXKWHMMOSA-N
XLogP3.10
TPSA100.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133401
3-[N-(2,3-dihydroxypropyl)-3-hydroxyanilino]propane-1,2-diol
CID 15361053
1-(N-benzyl-4-methoxyanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 18204350
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
CID 162141562
1-(2,4-difluoro-N-methylanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 3786729
1-(dicyclohexylamino)-3-(4-methoxyphenoxy)propan-2-ol chloride
CID 53314392
(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
4-[2-hydroxy-3-[1-(3-hydroxyphenyl)ethyl-methylamino]propoxy]benzonitrile
CID 111112420

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol?
The IUPAC name of 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol (CID 41092609) is 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol.
What is the SMILES notation for 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol?
The canonical SMILES for 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol is COc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(OC)cc2)c2cccc(O)c2)cc1.
What is the InChIKey of 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol?
The InChIKey is GUMHGLZFELHKGS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31NO7/c1-31-23-6-10-25(11-7-23)33-17-21(29)15-27(19-4-3-5-20(28)14-19)16-22(30)18-34-26-12-8-24(32-2)9-13-26/h3-14,21-22,28-30H,15-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol?
3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol has a molecular weight of 469.53 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol is sourced from PubChem (CID 41092609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).