4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C28H36N2O3 — CID 11546839

IUPAC4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESC[C@H](Cc1cccc(CCN(C)Cc2ccccc2)c1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H36N2O3/c1-21(29-18-28(33)25-11-12-27(32)26(17-25)20-31)15-24-10-6-9-22(16-24)13-14-30(2)19-23-7-4-3-5-8-23/h3-12,16-17,21,28-29,31-33H,13-15,18-20H2,1-2H3/t21-,28?/m1/s1
InChIKeyWCWYCWAATVBXEC-IHKRANBOSA-N
MW448.61 g/mol
LogP3.81
Rot. Bonds12

About 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 11546839) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID11546839
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESC[C@H](Cc1cccc(CCN(C)Cc2ccccc2)c1)NCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C28H36N2O3/c1-21(29-18-28(33)25-11-12-27(32)26(17-25)20-31)15-24-10-6-9-22(16-24)13-14-30(2)19-23-7-4-3-5-8-23/h3-12,16-17,21,28-29,31-33H,13-15,18-20H2,1-2H3/t21-,28?/m1/s1
InChIKeyWCWYCWAATVBXEC-IHKRANBOSA-N
XLogP3.81
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
CID 11662930
N-benzyl-5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-N-methyl-1H-indole-2-carboxamide
CID 20751571
4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
CID 11409561
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 68878481
N-[2-(4-ethylphenyl)ethyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11214010
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11247911
N-[(3,4-dichlorophenyl)methyl]-3-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
CID 11455382
1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
CID 70794356
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[(2-hydroxyphenyl)methyl]acetamide
CID 68976805

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 11546839) is 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is C[C@H](Cc1cccc(CCN(C)Cc2ccccc2)c1)NCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is WCWYCWAATVBXEC-IHKRANBOSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-21(29-18-28(33)25-11-12-27(32)26(17-25)20-31)15-24-10-6-9-22(16-24)13-14-30(2)19-23-7-4-3-5-8-23/h3-12,16-17,21,28-29,31-33H,13-15,18-20H2,1-2H3/t21-,28?/m1/s1.
What are the key properties of 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 448.61 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 11546839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).