N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide

C15H19NO2 — CID 56647294

IUPACN-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccccc1C#CCCO
InChIInChI=1S/C15H19NO2/c1-15(2,3)16(18)12-14-10-5-4-8-13(14)9-6-7-11-17/h4-5,8,10,12,17H,7,11H2,1-3H3/b16-12-
InChIKeyOALYEPRETOIURU-VBKFSLOCSA-N
MW245.32 g/mol
LogP2.15
Rot. Bonds2

About N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide

N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide (PubChem CID 56647294) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide
PubChem CID56647294
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC NameN-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1ccccc1C#CCCO
InChIInChI=1S/C15H19NO2/c1-15(2,3)16(18)12-14-10-5-4-8-13(14)9-6-7-11-17/h4-5,8,10,12,17H,7,11H2,1-3H3/b16-12-
InChIKeyOALYEPRETOIURU-VBKFSLOCSA-N
XLogP2.15
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide (CID 56647294) is N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1ccccc1C#CCCO.
What is the InChIKey of N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide?
The InChIKey is OALYEPRETOIURU-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H19NO2/c1-15(2,3)16(18)12-14-10-5-4-8-13(14)9-6-7-11-17/h4-5,8,10,12,17H,7,11H2,1-3H3/b16-12-.
What are the key properties of N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide?
N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide has a molecular weight of 245.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-(4-hydroxybut-1-ynyl)phenyl]methanimine oxide is sourced from PubChem (CID 56647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).