ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate

C15H20INO2 — CID 159259328

IUPACethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate
SMILESCCOC(=O)C(CI)(Cc1ccccc1)/C(C)=N/C
InChIInChI=1S/C15H20INO2/c1-4-19-14(18)15(11-16,12(2)17-3)10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/b17-12+
InChIKeyKWHOGCSEQZTRQB-SFQUDFHCSA-N
MW373.23 g/mol
LogP3.30
Rot. Bonds6

About ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate

ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate (PubChem CID 159259328) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate
PubChem CID159259328
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Nameethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate
SMILESCCOC(=O)C(CI)(Cc1ccccc1)/C(C)=N/C
InChIInChI=1S/C15H20INO2/c1-4-19-14(18)15(11-16,12(2)17-3)10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/b17-12+
InChIKeyKWHOGCSEQZTRQB-SFQUDFHCSA-N
XLogP3.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
5(2H)-Oxazolone, 4-(phenylmethyl)-
CID 562347
[(3E)-2,2-dimethyl-3-(3-phenylpropoxyimino)butyl] 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 164678656
ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate
CID 11276071
Methyl 2-diazo-6-phenylhexanoate
CID 57864517
Ethyl 2-diazo-3-phenylpropanoate
CID 72738061
2-Methyl-4-benzyl-5-oxazolone
CID 86161812
Ethyl 2-diazo-4-phenylbutanoate
CID 101907463
Ethyl 2-ethylimino-2-phenylacetate
CID 125476677
Ethyl 5-(4-fluorophenyl)-3-iminopentanoate
CID 91509386
Methyl 5-(3-fluoropropylimino)-2-methyl-3-(4-methylphenyl)heptanoate
CID 132151671
Methyl 5-(3-fluoropropylimino)-2-methyl-3-(4-methylphenyl)octanoate
CID 132151754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate?
The IUPAC name of ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate (CID 159259328) is ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate?
The canonical SMILES for ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate is CCOC(=O)C(CI)(Cc1ccccc1)/C(C)=N/C.
What is the InChIKey of ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate?
The InChIKey is KWHOGCSEQZTRQB-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H20INO2/c1-4-19-14(18)15(11-16,12(2)17-3)10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/b17-12+.
What are the key properties of ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate?
ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate has a molecular weight of 373.23 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-(iodomethyl)-3-methyliminobutanoate is sourced from PubChem (CID 159259328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).