2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol

C20H27N3O — CID 137098726

IUPAC2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/c2cccnc2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27N3O/c1-19(2,3)14-10-13(17(24)15(11-14)20(4,5)6)12-23-16-8-7-9-22-18(16)21/h7-12,24H,1-6H3,(H2,21,22)/b23-12+
InChIKeyONWIIMAPTLJTEJ-FSJBWODESA-N
MW325.46 g/mol
LogP4.72
Rot. Bonds2

About 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol

2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol (PubChem CID 137098726) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol
PubChem CID137098726
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/c2cccnc2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27N3O/c1-19(2,3)14-10-13(17(24)15(11-14)20(4,5)6)12-23-16-8-7-9-22-18(16)21/h7-12,24H,1-6H3,(H2,21,22)/b23-12+
InChIKeyONWIIMAPTLJTEJ-FSJBWODESA-N
XLogP4.72
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-2-{[(pyridin-2-yl)amino]methyl}phenol
CID 649046
Alpha-(4-methyl-2-pyridylimino)-O-cresol
CID 317647
4-Methyl-2-[(4-methyl-pyridin-2-ylamino)-methyl]-phenol
CID 890374
2,6-Di-tert-butyl-4-(2-(3-pyridinyl)ethenyl)phenol
CID 6439912
N-(3-(6-Amino-5-(4-hydroxyphenyl)pyridin-3-yl)phenyl)acetamide
CID 126672795
2-((E)-(2-Pyridinylimino)methyl)phenol
CID 135439975
1-(4-Methyl-2-pyridyliminomethyl)-2-naphthol
CID 809927
O-Desmethyl Pyrilamine
CID 14076877
4-(5-Amino-6-(phenylmethyl)-2-pyrazinyl)phenol
CID 193743
2-{[(3-Methylpyridin-2-yl)amino]methyl}phenol
CID 4167622
2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-2-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
CID 10573844
2,6-ditert-butyl-4-[(E)-(1,1-dioxo-2-pyridin-3-yl-1,2-thiazolidin-5-ylidene)methyl]phenol
CID 10740533

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol (CID 137098726) is 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(/C=N/c2cccnc2N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol?
The InChIKey is ONWIIMAPTLJTEJ-FSJBWODESA-N. The full InChI is InChI=1S/C20H27N3O/c1-19(2,3)14-10-13(17(24)15(11-14)20(4,5)6)12-23-16-8-7-9-22-18(16)21/h7-12,24H,1-6H3,(H2,21,22)/b23-12+.
What are the key properties of 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol?
2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol has a molecular weight of 325.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-pyridinyl)iminomethyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 137098726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).