2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane

C43H62N6O — CID 157384836

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
SMILESCC.CC.CC.CC.CCCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C35H38N6O.4C2H6/c1-2-11-28-20-29(22-40(24-31-12-3-7-16-36-31)25-32-13-4-8-17-37-32)35(42)30(21-28)23-41(26-33-14-5-9-18-38-33)27-34-15-6-10-19-39-34;4*1-2/h3-10,12-21,42H,2,11,22-27H2,1H3;4*1-2H3
InChIKeyBLHQRHBHSJJACE-UHFFFAOYSA-N
MW679.01 g/mol
LogP10.43
Rot. Bonds14

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane (PubChem CID 157384836) has the molecular formula C43H62N6O and a molecular weight of 679.01 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
PubChem CID157384836
Molecular FormulaC43H62N6O
Molecular Weight679.01 g/mol
Exact Mass678.50
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
SMILESCC.CC.CC.CC.CCCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C35H38N6O.4C2H6/c1-2-11-28-20-29(22-40(24-31-12-3-7-16-36-31)25-32-13-4-8-17-37-32)35(42)30(21-28)23-41(26-33-14-5-9-18-38-33)27-34-15-6-10-19-39-34;4*1-2/h3-10,12-21,42H,2,11,22-27H2,1H3;4*1-2H3
InChIKeyBLHQRHBHSJJACE-UHFFFAOYSA-N
XLogP10.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 510.43
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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Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
CID 162271524
4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 123473084
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane (CID 157384836) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane is CC.CC.CC.CC.CCCc1cc(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-propylphenol;ethane?
The InChIKey is BLHQRHBHSJJACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O.4C2H6/c1-2-11-28-20-29(22-40(24-31-12-3-7-16-36-31)25-32-13-4-8-17-37-32)35(42)30(21-28)23-41(26-33-14-5-9-18-38-33)27-34-15-6-10-19-39-34;4*1-2/h3-10,12-21,42H,2,11,22-27H2,1H3;4*1-2H3.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane has a molecular weight of 679.01 g/mol, XLogP of 10.43, 14 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-propylphenol;ethane is sourced from PubChem (CID 157384836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).