1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

C17H20N2O2 — CID 88773431

IUPAC1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESCC(C)(C)c1ccc(C(=O)[NH+]([O-])Cc2ccncc2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)15-6-4-14(5-7-15)16(20)19(21)12-13-8-10-18-11-9-13/h4-11,19H,12H2,1-3H3
InChIKeyCOCGYRDJGMGVSV-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.10
Rot. Bonds3

About 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide

1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (PubChem CID 88773431) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
PubChem CID88773431
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
SMILESCC(C)(C)c1ccc(C(=O)[NH+]([O-])Cc2ccncc2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)15-6-4-14(5-7-15)16(20)19(21)12-13-8-10-18-11-9-13/h4-11,19H,12H2,1-3H3
InChIKeyCOCGYRDJGMGVSV-UHFFFAOYSA-N
XLogP2.10
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
CID 88773680
1-(3,5-dichlorophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
CID 88773112
1-[(2-methylpropan-2-yl)oxy]-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
CID 86162109
4-tert-butyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135106892
N-ethyl-4-(2-methylbutan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 130315749
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123291
tetrakis(4-tert-butylpyridine);bis(molybdenum(2+));tetrachloride
CID 139134561
4-tert-butylpyridine;formic acid
CID 174881162
magnesium 4-tert-butylbenzoate
CID 21117899
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
CID 9226273

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The IUPAC name of 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide (CID 88773431) is 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is CC(C)(C)c1ccc(C(=O)[NH+]([O-])Cc2ccncc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
The InChIKey is COCGYRDJGMGVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)15-6-4-14(5-7-15)16(20)19(21)12-13-8-10-18-11-9-13/h4-11,19H,12H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide?
1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide has a molecular weight of 284.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide is sourced from PubChem (CID 88773431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).