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

C30H40N2O3 — CID 11662930

IUPAC2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
SMILESCN(CCc1ccccc1)CCc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C30H40N2O3/c1-30(2,31-21-29(35)26-12-13-28(34)27(19-26)22-33)20-25-11-7-10-24(18-25)15-17-32(3)16-14-23-8-5-4-6-9-23/h4-13,18-19,29,31,33-35H,14-17,20-22H2,1-3H3/t29-/m0/s1
InChIKeyRWVOMYWRNBJYSH-LJAQVGFWSA-N
MW476.66 g/mol
LogP4.25
Rot. Bonds13

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

2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol (PubChem CID 11662930) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
PubChem CID11662930
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol
SMILESCN(CCc1ccccc1)CCc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C30H40N2O3/c1-30(2,31-21-29(35)26-12-13-28(34)27(19-26)22-33)20-25-11-7-10-24(18-25)15-17-32(3)16-14-23-8-5-4-6-9-23/h4-13,18-19,29,31,33-35H,14-17,20-22H2,1-3H3/t29-/m0/s1
InChIKeyRWVOMYWRNBJYSH-LJAQVGFWSA-N
XLogP4.25
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11546839
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11284837
N-[(2,6-dimethoxyphenyl)methyl]-2-[3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69024114
3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]benzamide
CID 11294519
N-[(4-chlorophenyl)methyl]-3-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 69027070
N-[2-(4-ethoxyphenyl)ethyl]-3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]benzamide
CID 11443539
2-(hydroxymethyl)-4-[1-hydroxy-2-(3-phenylpropylamino)ethyl]phenol
CID 173131334
N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
CID 70946808
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
N-[2-hydroxy-5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]ethyl]phenyl]-N-methylmethanesulfonamide
CID 70497948
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol?
The IUPAC name of 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) is 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol is CN(CCc1ccccc1)CCc1cccc(CC(C)(C)NC[C@H](O)c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol?
The InChIKey is RWVOMYWRNBJYSH-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-30(2,31-21-29(35)26-12-13-28(34)27(19-26)22-33)20-25-11-7-10-24(18-25)15-17-32(3)16-14-23-8-5-4-6-9-23/h4-13,18-19,29,31,33-35H,14-17,20-22H2,1-3H3/t29-/m0/s1.
What are the key properties of 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol?
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol has a molecular weight of 476.66 g/mol, XLogP of 4.25, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[2-methyl-1-[3-[2-[methyl(2-phenylethyl)amino]ethyl]phenyl]propan-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 11662930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).