N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide

C14H19NO3 — CID 14395982

IUPACN-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-13(18-14(2,3)17-11)10-15(16)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10-/t11-,13-/m0/s1
InChIKeyNCLUYKBHVWHJSL-DJUIBRTDSA-N
MW249.31 g/mol
LogP2.31
Rot. Bonds3

About N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 14395982) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID14395982
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESC[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11-13(18-14(2,3)17-11)10-15(16)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10-/t11-,13-/m0/s1
InChIKeyNCLUYKBHVWHJSL-DJUIBRTDSA-N
XLogP2.31
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
N-benzhydryl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 14065529
(S,Z)-N-((2,2-dimethyl-1,3-dioxolan-4-yl)methylene)-1-phenylmethanamine oxide
CID 2753972
(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzyl-1,4-dioxaspiro[4.5]decan-8-imine
CID 11043015
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 11368337
N-benzyl-2,2-diethoxyethanimine
CID 13977689
1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10244692
N-benzyl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10339695
N-benzyl-1-(oxolan-2-yl)methanimine oxide
CID 10398033
N-benzyl-1-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10925711
N-[(1R)-1-phenylethyl]-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10945271

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 14395982) is N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide is C[C@@H]1OC(C)(C)O[C@H]1/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is NCLUYKBHVWHJSL-DJUIBRTDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-13(18-14(2,3)17-11)10-15(16)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/b15-10-/t11-,13-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 249.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 14395982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).