N-benzyl-3,3-dimethoxypropan-1-imine oxide

C12H17NO3 — CID 10013845

IUPACN-benzyl-3,3-dimethoxypropan-1-imine oxide
SMILESCOC(C/C=[N+](/[O-])Cc1ccccc1)OC
InChIInChI=1S/C12H17NO3/c1-15-12(16-2)8-9-13(14)10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b13-9+
InChIKeyJIAGKMKXTQSCCL-UKTHLTGXSA-N
MW223.27 g/mol
LogP1.78
Rot. Bonds6

About N-benzyl-3,3-dimethoxypropan-1-imine oxide

N-benzyl-3,3-dimethoxypropan-1-imine oxide (PubChem CID 10013845) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-benzyl-3,3-dimethoxypropan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-3,3-dimethoxypropan-1-imine oxide
PubChem CID10013845
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-benzyl-3,3-dimethoxypropan-1-imine oxide
SMILESCOC(C/C=[N+](/[O-])Cc1ccccc1)OC
InChIInChI=1S/C12H17NO3/c1-15-12(16-2)8-9-13(14)10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b13-9+
InChIKeyJIAGKMKXTQSCCL-UKTHLTGXSA-N
XLogP1.78
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

Diethyl N-benzylimidocarbonate
CID 80429
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
N-benzyl-2-methoxy-2-oxoethanimine oxide
CID 10921382
(S,Z)-N-((2,2-dimethyl-1,3-dioxolan-4-yl)methylene)-1-phenylmethanamine oxide
CID 2753972
N-benzylethanimine oxide
CID 10012072
N-benzylethanimine oxide
CID 10396978
(Z)-N-Benzyl-1-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-YL)methanimine oxide
CID 10801381
N-benzylpropan-1-imine oxide
CID 11126595
N-benzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 11368337
N-benzyl-1,1-dimethoxymethanimine
CID 12683291
N-benzyl-2,2-diethoxyethanimine
CID 13977689
(E)-N-benzyloct-2-en-1-imine oxide
CID 170783246

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,3-dimethoxypropan-1-imine oxide?
The IUPAC name of N-benzyl-3,3-dimethoxypropan-1-imine oxide (CID 10013845) is N-benzyl-3,3-dimethoxypropan-1-imine oxide.
What is the SMILES notation for N-benzyl-3,3-dimethoxypropan-1-imine oxide?
The canonical SMILES for N-benzyl-3,3-dimethoxypropan-1-imine oxide is COC(C/C=[N+](/[O-])Cc1ccccc1)OC.
What is the InChIKey of N-benzyl-3,3-dimethoxypropan-1-imine oxide?
The InChIKey is JIAGKMKXTQSCCL-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-12(16-2)8-9-13(14)10-11-6-4-3-5-7-11/h3-7,9,12H,8,10H2,1-2H3/b13-9+.
What are the key properties of N-benzyl-3,3-dimethoxypropan-1-imine oxide?
N-benzyl-3,3-dimethoxypropan-1-imine oxide has a molecular weight of 223.27 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,3-dimethoxypropan-1-imine oxide is sourced from PubChem (CID 10013845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).