2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

C33H34N6O — CID 11756790

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C33H34N6O/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32/h2-19,40H,20-25H2,1H3
InChIKeySAJIFZPINIDYBV-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.69
Rot. Bonds12

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 11756790) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID11756790
Molecular FormulaC33H34N6O
Molecular Weight530.68 g/mol
Exact Mass530.28
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C33H34N6O/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32/h2-19,40H,20-25H2,1H3
InChIKeySAJIFZPINIDYBV-UHFFFAOYSA-N
XLogP5.69
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.69
H-Bond Donors ≤ 51
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[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 11756790) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is SAJIFZPINIDYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32/h2-19,40H,20-25H2,1H3.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 530.68 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 11756790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).