2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol

C24H36N2O4 — CID 67015131

IUPAC2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol
SMILESCC(C)OCN(CCN(COC(C)C)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C24H36N2O4/c1-19(2)29-17-25(15-21-9-5-7-11-23(21)27)13-14-26(18-30-20(3)4)16-22-10-6-8-12-24(22)28/h5-12,19-20,27-28H,13-18H2,1-4H3
InChIKeyKWKWMRIRALQXDP-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.17
Rot. Bonds13

About 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol

2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol (PubChem CID 67015131) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol
PubChem CID67015131
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol
SMILESCC(C)OCN(CCN(COC(C)C)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C24H36N2O4/c1-19(2)29-17-25(15-21-9-5-7-11-23(21)27)13-14-26(18-30-20(3)4)16-22-10-6-8-12-24(22)28/h5-12,19-20,27-28H,13-18H2,1-4H3
InChIKeyKWKWMRIRALQXDP-UHFFFAOYSA-N
XLogP4.17
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-hydroxyphenyl)methyl-(phenoxymethyl)amino]ethyl-(phenoxymethyl)amino]methyl]phenol
CID 67015156
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
[2-[[hydroxy(methoxy)phosphoryl]methyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]methyl-methoxyphosphinic acid
CID 23422542
2-bromo-3-[[(2-hydroxyphenyl)methyl-propylamino]methyl]phenol
CID 154877813
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588313
[bis[(2-hydroxyphenyl)methyl]amino]methylphosphonous acid
CID 171527926
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 78924660
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
ethane;2-[[[3-[(2-hydroxyphenyl)methyl-methylamino]-2,3-dimethylbutan-2-yl]-methylamino]methyl]phenol
CID 167677663

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol?
The IUPAC name of 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol (CID 67015131) is 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol is CC(C)OCN(CCN(COC(C)C)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol?
The InChIKey is KWKWMRIRALQXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-19(2)29-17-25(15-21-9-5-7-11-23(21)27)13-14-26(18-30-20(3)4)16-22-10-6-8-12-24(22)28/h5-12,19-20,27-28H,13-18H2,1-4H3.
What are the key properties of 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol?
2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol has a molecular weight of 416.56 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-hydroxyphenyl)methyl-(propan-2-yloxymethyl)amino]ethyl-(propan-2-yloxymethyl)amino]methyl]phenol is sourced from PubChem (CID 67015131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).