2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol

C34H39NO4 — CID 102218187

IUPAC2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol
SMILESCc1cc(C)c(Oc2cc(C)cc(C)c2O)c(CNCc2cc(C)cc(C)c2Oc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C34H39NO4/c1-19-11-25(7)33(38-29-15-21(3)9-23(5)31(29)36)27(13-19)17-35-18-28-14-20(2)12-26(8)34(28)39-30-16-22(4)10-24(6)32(30)37/h9-16,35-37H,17-18H2,1-8H3
InChIKeyPTPIPYWCLRQFEB-UHFFFAOYSA-N
MW525.69 g/mol
LogP8.44
Rot. Bonds8

About 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol

2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol (PubChem CID 102218187) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol
PubChem CID102218187
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol
SMILESCc1cc(C)c(Oc2cc(C)cc(C)c2O)c(CNCc2cc(C)cc(C)c2Oc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C34H39NO4/c1-19-11-25(7)33(38-29-15-21(3)9-23(5)31(29)36)27(13-19)17-35-18-28-14-20(2)12-26(8)34(28)39-30-16-22(4)10-24(6)32(30)37/h9-16,35-37H,17-18H2,1-8H3
InChIKeyPTPIPYWCLRQFEB-UHFFFAOYSA-N
XLogP8.44
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol with MolForge

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Related Compounds

ethane;N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethanamine;propane
CID 176965315
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
CID 115234729
2-(1,2-13C2)ethyl-4,6-dimethylphenol
CID 102175536
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
2-amino-3-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120568
2-ethyl-6-methoxy-4-methylphenol
CID 23597037
2-[(4-methoxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 20750468
2,4-dimethyl-6-(2-methylpropoxy)phenol
CID 171479386
1-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222255
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
N-[(2,3-dimethoxy-5-methylphenyl)methyl]hydroxylamine
CID 117287016

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol?
The IUPAC name of 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol (CID 102218187) is 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol.
What is the SMILES notation for 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol?
The canonical SMILES for 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol is Cc1cc(C)c(Oc2cc(C)cc(C)c2O)c(CNCc2cc(C)cc(C)c2Oc2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol?
The InChIKey is PTPIPYWCLRQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO4/c1-19-11-25(7)33(38-29-15-21(3)9-23(5)31(29)36)27(13-19)17-35-18-28-14-20(2)12-26(8)34(28)39-30-16-22(4)10-24(6)32(30)37/h9-16,35-37H,17-18H2,1-8H3.
What are the key properties of 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol?
2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol has a molecular weight of 525.69 g/mol, XLogP of 8.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(2-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]methylamino]methyl]-4,6-dimethylphenoxy]-4,6-dimethylphenol is sourced from PubChem (CID 102218187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).