4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol

C24H27NO6 — CID 91460621

IUPAC4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
SMILESOCc1cc(OC[C@@H](O)CNCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C24H27NO6/c26-14-18-11-22(9-10-24(18)30)31-15-21(29)12-25-13-23(16-1-5-19(27)6-2-16)17-3-7-20(28)8-4-17/h1-11,21,23,25-30H,12-15H2/t21-/m0/s1
InChIKeyFJEOFSJQDPTLOC-NRFANRHFSA-N
MW425.48 g/mol
LogP2.46
Rot. Bonds10

About 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol

4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol (PubChem CID 91460621) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
PubChem CID91460621
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
SMILESOCc1cc(OC[C@@H](O)CNCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O
InChIInChI=1S/C24H27NO6/c26-14-18-11-22(9-10-24(18)30)31-15-21(29)12-25-13-23(16-1-5-19(27)6-2-16)17-3-7-20(28)8-4-17/h1-11,21,23,25-30H,12-15H2/t21-/m0/s1
InChIKeyFJEOFSJQDPTLOC-NRFANRHFSA-N
XLogP2.46
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol;oxalic acid
CID 12681857
4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
CID 54439100
N-[5-[(2S)-3-[3,3-bis(4-hydroxyphenyl)propylamino]-2-hydroxypropoxy]-2-hydroxyphenyl]benzenesulfonamide
CID 91136445
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl-(3-phenylpropyl)phosphinic acid
CID 67683624
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
cyclohexyl-[[4-[2-[[2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methoxy]-oxophosphanium
CID 67683770
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 57054399
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol (CID 91460621) is 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol is OCc1cc(OC[C@@H](O)CNCC(c2ccc(O)cc2)c2ccc(O)cc2)ccc1O.
What is the InChIKey of 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
The InChIKey is FJEOFSJQDPTLOC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27NO6/c26-14-18-11-22(9-10-24(18)30)31-15-21(29)12-25-13-23(16-1-5-19(27)6-2-16)17-3-7-20(28)8-4-17/h1-11,21,23,25-30H,12-15H2/t21-/m0/s1.
What are the key properties of 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol?
4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol has a molecular weight of 425.48 g/mol, XLogP of 2.46, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 91460621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).