2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol

C37H42N6O2 — CID 102180291

IUPAC2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
SMILESCOc1cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c(O)c(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1
InChIInChI=1S/C37H42N6O2/c1-26-10-6-14-32(38-26)22-42(23-33-15-7-11-27(2)39-33)20-30-18-36(45-5)19-31(37(30)44)21-43(24-34-16-8-12-28(3)40-34)25-35-17-9-13-29(4)41-35/h6-19,44H,20-25H2,1-5H3
InChIKeyKHWBFUMWVZGRIC-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.62
Rot. Bonds13

About 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol

2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol (PubChem CID 102180291) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
PubChem CID102180291
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Name2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
SMILESCOc1cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c(O)c(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1
InChIInChI=1S/C37H42N6O2/c1-26-10-6-14-32(38-26)22-42(23-33-15-7-11-27(2)39-33)20-30-18-36(45-5)19-31(37(30)44)21-43(24-34-16-8-12-28(3)40-34)25-35-17-9-13-29(4)41-35/h6-19,44H,20-25H2,1-5H3
InChIKeyKHWBFUMWVZGRIC-UHFFFAOYSA-N
XLogP6.62
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol with MolForge

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Related Compounds

2-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-tert-butyl-6-methylsulfanylphenol
CID 102374344
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 71816328
N-[[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-5-nitrophenyl]methyl]-1-(6-methyl-2-pyridinyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 102180294
[4-methoxy-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]methanol
CID 79268166
methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate
CID 162510047
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanol
CID 78996621
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanethioamide
CID 79267093
N'-(3-methoxyphenyl)-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 79262673
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 65323552
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-methyl-2-pyridinyl)methanamine
CID 78995477

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol?
The IUPAC name of 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol (CID 102180291) is 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol?
The canonical SMILES for 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol is COc1cc(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c(O)c(CN(Cc2cccc(C)n2)Cc2cccc(C)n2)c1.
What is the InChIKey of 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol?
The InChIKey is KHWBFUMWVZGRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-26-10-6-14-32(38-26)22-42(23-33-15-7-11-27(2)39-33)20-30-18-36(45-5)19-31(37(30)44)21-43(24-34-16-8-12-28(3)40-34)25-35-17-9-13-29(4)41-35/h6-19,44H,20-25H2,1-5H3.
What are the key properties of 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol?
2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol has a molecular weight of 602.78 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol is sourced from PubChem (CID 102180291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).