2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol

C27H34N2O5 — CID 102274053

IUPAC2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCO)Cc2ccccc2O)c(O)c(CN(CCO)Cc2ccccc2O)c1
InChIInChI=1S/C27H34N2O5/c1-20-14-23(18-28(10-12-30)16-21-6-2-4-8-25(21)32)27(34)24(15-20)19-29(11-13-31)17-22-7-3-5-9-26(22)33/h2-9,14-15,30-34H,10-13,16-19H2,1H3
InChIKeyMCAIMIKFGPLVOA-UHFFFAOYSA-N
MW466.58 g/mol
LogP3.10
Rot. Bonds12

About 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol

2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol (PubChem CID 102274053) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
PubChem CID102274053
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCO)Cc2ccccc2O)c(O)c(CN(CCO)Cc2ccccc2O)c1
InChIInChI=1S/C27H34N2O5/c1-20-14-23(18-28(10-12-30)16-21-6-2-4-8-25(21)32)27(34)24(15-20)19-29(11-13-31)17-22-7-3-5-9-26(22)33/h2-9,14-15,30-34H,10-13,16-19H2,1H3
InChIKeyMCAIMIKFGPLVOA-UHFFFAOYSA-N
XLogP3.10
TPSA107.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol (CID 102274053) is 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol is Cc1cc(CN(CCO)Cc2ccccc2O)c(O)c(CN(CCO)Cc2ccccc2O)c1.
What is the InChIKey of 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol?
The InChIKey is MCAIMIKFGPLVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-20-14-23(18-28(10-12-30)16-21-6-2-4-8-25(21)32)27(34)24(15-20)19-29(11-13-31)17-22-7-3-5-9-26(22)33/h2-9,14-15,30-34H,10-13,16-19H2,1H3.
What are the key properties of 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol?
2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol has a molecular weight of 466.58 g/mol, XLogP of 3.10, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[2-hydroxyethyl-[(2-hydroxyphenyl)methyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 102274053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).