N-(2-hydroxybutyl)-1-phenylmethanimine oxide

C11H15NO2 — CID 134985713

IUPACN-(2-hydroxybutyl)-1-phenylmethanimine oxide
SMILESCCC(O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-8,11,13H,2,9H2,1H3/b12-8-
InChIKeyMOOXYYDTWAJMIG-WQLSENKSSA-N
MW193.25 g/mol
LogP1.39
Rot. Bonds4

About N-(2-hydroxybutyl)-1-phenylmethanimine oxide

N-(2-hydroxybutyl)-1-phenylmethanimine oxide (PubChem CID 134985713) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is N-(2-hydroxybutyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(2-hydroxybutyl)-1-phenylmethanimine oxide
PubChem CID134985713
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC NameN-(2-hydroxybutyl)-1-phenylmethanimine oxide
SMILESCCC(O)C/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C11H15NO2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-8,11,13H,2,9H2,1H3/b12-8-
InChIKeyMOOXYYDTWAJMIG-WQLSENKSSA-N
XLogP1.39
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxybutyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(2-hydroxybutyl)-1-phenylmethanimine oxide (CID 134985713) is N-(2-hydroxybutyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(2-hydroxybutyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(2-hydroxybutyl)-1-phenylmethanimine oxide is CCC(O)C/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(2-hydroxybutyl)-1-phenylmethanimine oxide?
The InChIKey is MOOXYYDTWAJMIG-WQLSENKSSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-11(13)9-12(14)8-10-6-4-3-5-7-10/h3-8,11,13H,2,9H2,1H3/b12-8-.
What are the key properties of N-(2-hydroxybutyl)-1-phenylmethanimine oxide?
N-(2-hydroxybutyl)-1-phenylmethanimine oxide has a molecular weight of 193.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxybutyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 134985713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).