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

C13H17NO3 — CID 42642786

IUPACN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)OC[C@H](/C=[N+](/[O-])Cc2ccccc2)O1
InChIInChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1
InChIKeySBWVZNCDVKIVPK-IGVUGNCQSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds3

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

N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 42642786) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID42642786
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)OC[C@H](/C=[N+](/[O-])Cc2ccccc2)O1
InChIInChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1
InChIKeySBWVZNCDVKIVPK-IGVUGNCQSA-N
XLogP1.92
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
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,5S)-5-[(Z)-[benzyl(oxido)azaniumylidene]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 10959557
1-[(3aS,4R,6S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 10690987
(4S)-2,2-dimethyl-4-[(E)-5-phenylpent-1-enyl]-1,3-dioxolane
CID 11172648
N-benzyl-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanimine oxide
CID 11314481
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
(4R)-4-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-dimethyl-1,3-dioxolane
CID 11310734
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
CID 100917658
methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 24787371
(2R)-N,N-dibenzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-amine
CID 155444946
(E)-N,N-dibenzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N'-(4-methylphenyl)sulfonylprop-2-enimidamide
CID 139183631
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-phenylethanamine
CID 68893526

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 42642786) is N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)OC[C@H](/C=[N+](/[O-])Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is SBWVZNCDVKIVPK-IGVUGNCQSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2)16-10-12(17-13)9-14(15)8-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b14-9+/t12-/m0/s1.
What are the key properties of N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 235.28 g/mol, XLogP of 1.92, 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)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 42642786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).