2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol

C25H30N2O5 — CID 151086831

IUPAC2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(CN)cc(CO)c2O)c(O)c(Cc2cc(CN)cc(CO)c2O)c1
InChIInChI=1S/C25H30N2O5/c1-14-2-17(8-19-4-15(10-26)6-21(12-28)24(19)31)23(30)18(3-14)9-20-5-16(11-27)7-22(13-29)25(20)32/h2-7,28-32H,8-13,26-27H2,1H3
InChIKeyMLGYEZRTJBWVSB-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.20
Rot. Bonds8

About 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol

2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol (PubChem CID 151086831) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol
PubChem CID151086831
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(CN)cc(CO)c2O)c(O)c(Cc2cc(CN)cc(CO)c2O)c1
InChIInChI=1S/C25H30N2O5/c1-14-2-17(8-19-4-15(10-26)6-21(12-28)24(19)31)23(30)18(3-14)9-20-5-16(11-27)7-22(13-29)25(20)32/h2-7,28-32H,8-13,26-27H2,1H3
InChIKeyMLGYEZRTJBWVSB-UHFFFAOYSA-N
XLogP2.20
TPSA153.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol (CID 151086831) is 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(CN)cc(CO)c2O)c(O)c(Cc2cc(CN)cc(CO)c2O)c1.
What is the InChIKey of 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol?
The InChIKey is MLGYEZRTJBWVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-14-2-17(8-19-4-15(10-26)6-21(12-28)24(19)31)23(30)18(3-14)9-20-5-16(11-27)7-22(13-29)25(20)32/h2-7,28-32H,8-13,26-27H2,1H3.
What are the key properties of 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol?
2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol has a molecular weight of 438.52 g/mol, XLogP of 2.20, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol is sourced from PubChem (CID 151086831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).