ethane;ethyl 3,5-dimethylbenzenecarboximidate

C13H21NO — CID 145326468

IUPACethane;ethyl 3,5-dimethylbenzenecarboximidate
SMILESCC.[H]/N=C(\OCC)c1cc(C)cc(C)c1
InChIInChI=1S/C11H15NO.C2H6/c1-4-13-11(12)10-6-8(2)5-9(3)7-10;1-2/h5-7,12H,4H2,1-3H3;1-2H3/b12-11-;
InChIKeyYPJKPWOZLFDEDC-AFEZEDKISA-N
MW207.32 g/mol
LogP3.69
Rot. Bonds2

About ethane;ethyl 3,5-dimethylbenzenecarboximidate

ethane;ethyl 3,5-dimethylbenzenecarboximidate (PubChem CID 145326468) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;ethyl 3,5-dimethylbenzenecarboximidate.

Molecular Properties

Compound Nameethane;ethyl 3,5-dimethylbenzenecarboximidate
PubChem CID145326468
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;ethyl 3,5-dimethylbenzenecarboximidate
SMILESCC.[H]/N=C(\OCC)c1cc(C)cc(C)c1
InChIInChI=1S/C11H15NO.C2H6/c1-4-13-11(12)10-6-8(2)5-9(3)7-10;1-2/h5-7,12H,4H2,1-3H3;1-2H3/b12-11-;
InChIKeyYPJKPWOZLFDEDC-AFEZEDKISA-N
XLogP3.69
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate
CID 22996176
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
CID 159044199
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
ethyl 3-fluoro-4-hydroxybenzenecarboximidate
CID 136810245
ethyl 5-bromopyridine-3-carboximidate
CID 79018458
[3-(C-ethoxycarbonimidoyl)phenyl]boronic acid
CID 55266619
ethyl 1H-pyrrole-3-carboximidate
CID 136970008
ethyl 3-chloro-4-fluorobenzenecarboximidate chloride
CID 45108649
ethyl 4-methyl-3-nitrosobenzenecarboximidate
CID 88896506
ethyl 3-(dihydroxymethyl)benzenecarboximidate;hydrochloride
CID 22996228
ethyl 4-[6-[4-(C-ethoxycarbonimidoyl)phenyl]-2-methylpyrimidin-4-yl]benzenecarboximidate
CID 10786513
ethyl 1-propylpyrazole-4-carboximidate
CID 103572756

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3,5-dimethylbenzenecarboximidate?
The IUPAC name of ethane;ethyl 3,5-dimethylbenzenecarboximidate (CID 145326468) is ethane;ethyl 3,5-dimethylbenzenecarboximidate.
What is the SMILES notation for ethane;ethyl 3,5-dimethylbenzenecarboximidate?
The canonical SMILES for ethane;ethyl 3,5-dimethylbenzenecarboximidate is CC.[H]/N=C(\OCC)c1cc(C)cc(C)c1.
What is the InChIKey of ethane;ethyl 3,5-dimethylbenzenecarboximidate?
The InChIKey is YPJKPWOZLFDEDC-AFEZEDKISA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-4-13-11(12)10-6-8(2)5-9(3)7-10;1-2/h5-7,12H,4H2,1-3H3;1-2H3/b12-11-;.
What are the key properties of ethane;ethyl 3,5-dimethylbenzenecarboximidate?
ethane;ethyl 3,5-dimethylbenzenecarboximidate has a molecular weight of 207.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3,5-dimethylbenzenecarboximidate is sourced from PubChem (CID 145326468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).