sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

C12H16NNaO2 — CID 101021559

IUPACsodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/Cc1ccccc1.[Na+]
InChIInChI=1S/C12H17NO2.Na/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyNAIGWVSGCRJHCC-UHFFFAOYSA-M
MW229.25 g/mol
LogP-1.28
Rot. Bonds2

About sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 101021559) has the molecular formula C12H16NNaO2 and a molecular weight of 229.25 g/mol. Its IUPAC name is sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound Namesodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID101021559
Molecular FormulaC12H16NNaO2
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Namesodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCC(C)(C)O/C([O-])=N/Cc1ccccc1.[Na+]
InChIInChI=1S/C12H17NO2.Na/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyNAIGWVSGCRJHCC-UHFFFAOYSA-M
XLogP-1.28
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Diethyl N-benzylimidocarbonate
CID 80429
N-benzyl-3,3,3-trifluoro-2-(methoxymethoxy)prop-1-en-1-imine
CID 134986240
N-benzyl-1,1-dimethoxymethanimine
CID 12683291
methyl N-benzylmethanimidate
CID 14292074
tert-butyl [N-[(4-fluoro-2-iodophenyl)methyl]-C-[(2-methylpropan-2-yl)oxy]carbonimidoyl] carbonate
CID 69180128
1,1-dimethoxy-N-(2-methyl-1-phenylprop-1-enyl)methanimine
CID 85796536
sodium N-benzyl-1-methoxymethanimidothioate
CID 134871184
Tert-butyl 2-benzyliminoacetate
CID 12585440
1-butoxy-N-[[4-[[[butoxy(ethoxy)methylidene]amino]methyl]phenyl]methyl]-1-ethoxymethanimine
CID 17774615
Ethyl N-Benzylformimidate
CID 19022221
N-benzyl-1-ethoxy-1-propan-2-yloxymethanimine
CID 21512150
N-benzylmethanimine;ethane
CID 53801310

Frequently Asked Questions

What is the IUPAC name of sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 101021559) is sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is CC(C)(C)O/C([O-])=N/Cc1ccccc1.[Na+].
What is the InChIKey of sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is NAIGWVSGCRJHCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO2.Na/c1-12(2,3)15-11(14)13-9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 229.25 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 101021559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).