2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol

C29H39N3O — CID 15502574

IUPAC2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H39N3O/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3
InChIKeyDRQZELNSKACTFH-UHFFFAOYSA-N
MW445.65 g/mol
LogP6.06
Rot. Bonds8

About 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol

2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol (PubChem CID 15502574) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol
PubChem CID15502574
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H39N3O/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3
InChIKeyDRQZELNSKACTFH-UHFFFAOYSA-N
XLogP6.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol with MolForge

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
NoName_714
CID 135489221
5-(1,1-Dimethyl-heptyl)-2-pyridin-3-yl-phenol
CID 11551123
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol
CID 73010393
4-[2-(2-Pyridinyl)ethyl]phenol
CID 279650
4-(Pyridin-2-ylmethyl)phenol
CID 603599
Alpha-(2-pyridylmethylene)-O-cresol
CID 642844
1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090
2,6-Bis(tert-butyl)-4-(morpholin-4-yl-2-pyridylmethyl)phenol
CID 4016538
2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
2,6-Dimethyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14771899
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol (CID 15502574) is 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(CN(CCc2ccccn2)CCc2ccccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol?
The InChIKey is DRQZELNSKACTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-28(2,3)23-19-22(27(33)26(20-23)29(4,5)6)21-32(17-13-24-11-7-9-15-30-24)18-14-25-12-8-10-16-31-25/h7-12,15-16,19-20,33H,13-14,17-18,21H2,1-6H3.
What are the key properties of 2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol?
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 445.65 g/mol, XLogP of 6.06, 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]-4,6-ditert-butylphenol is sourced from PubChem (CID 15502574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).