2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol

C21H23N3O — CID 15244964

IUPAC2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCc1ccccn1)CCc1ccccn1
InChIInChI=1S/C21H23N3O/c25-21-10-2-1-7-18(21)17-24(15-11-19-8-3-5-13-22-19)16-12-20-9-4-6-14-23-20/h1-10,13-14,25H,11-12,15-17H2
InChIKeyATUCJSPNUCDIPD-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.47
Rot. Bonds8

About 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol

2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol (PubChem CID 15244964) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
PubChem CID15244964
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(CCc1ccccn1)CCc1ccccn1
InChIInChI=1S/C21H23N3O/c25-21-10-2-1-7-18(21)17-24(15-11-19-8-3-5-13-22-19)16-12-20-9-4-6-14-23-20/h1-10,13-14,25H,11-12,15-17H2
InChIKeyATUCJSPNUCDIPD-UHFFFAOYSA-N
XLogP3.47
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102193195
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15845106
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
zinc;2-pyridin-2-yl-N,N-bis(2-pyridin-2-ylethyl)ethanamine;diperchlorate
CID 139055995
N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
CID 3053599
[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl]-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
CID 101335299
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-(2-hydroxyphenyl)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 155804068
ethane;N-methyl-N-(2-pyridin-2-ylethyl)propan-2-amine
CID 142585406
N'-benzyl-N'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 107367067
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

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol?
The IUPAC name of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol (CID 15244964) is 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol is Oc1ccccc1CN(CCc1ccccn1)CCc1ccccn1.
What is the InChIKey of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol?
The InChIKey is ATUCJSPNUCDIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21-10-2-1-7-18(21)17-24(15-11-19-8-3-5-13-22-19)16-12-20-9-4-6-14-23-20/h1-10,13-14,25H,11-12,15-17H2.
What are the key properties of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol?
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol has a molecular weight of 333.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol is sourced from PubChem (CID 15244964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).