ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane

C20H31NO — CID 142430314

IUPACethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane
SMILESCCC12CCC(c3ccc(OC)c(C)c3)(CC1)CC2.[H]/N=C/C
InChIInChI=1S/C18H26O.C2H5N/c1-4-17-7-10-18(11-8-17,12-9-17)15-5-6-16(19-3)14(2)13-15;1-2-3/h5-6,13H,4,7-12H2,1-3H3;2-3H,1H3/b;3-2+
InChIKeyBPDLPXWWZFHAPA-ZPYUXNTASA-N
MW301.47 g/mol
LogP5.66
Rot. Bonds3

About ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane

ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane (PubChem CID 142430314) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Nameethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane
PubChem CID142430314
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Nameethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane
SMILESCCC12CCC(c3ccc(OC)c(C)c3)(CC1)CC2.[H]/N=C/C
InChIInChI=1S/C18H26O.C2H5N/c1-4-17-7-10-18(11-8-17,12-9-17)15-5-6-16(19-3)14(2)13-15;1-2-3/h5-6,13H,4,7-12H2,1-3H3;2-3H,1H3/b;3-2+
InChIKeyBPDLPXWWZFHAPA-ZPYUXNTASA-N
XLogP5.66
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-ethylcyclopentyl)-1-methoxy-2-methylbenzene
CID 143033175
1-(4-methoxy-3-methylphenyl)cyclopropane-1-carbaldehyde
CID 82125542
4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
CID 142430465
1-(4-methoxy-3-methylphenyl)cyclopentane-1-carbaldehyde
CID 82127349
4-[1-(chloromethyl)cyclopentyl]-1-methoxy-2-methylbenzene
CID 82084196
4-[1-(isocyanatomethyl)cyclohexyl]-1-methoxy-2-methylbenzene
CID 82089891
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887
4-(4-methoxy-3-methylphenyl)-1-methylpiperidine-4-carbonitrile
CID 82085511
5-ethyl-5-(4-methoxy-3-methylphenyl)imidazolidine-2,4-dione
CID 71683811
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
CID 146510669

Frequently Asked Questions

What is the IUPAC name of ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane?
The IUPAC name of ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane (CID 142430314) is ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane.
What is the SMILES notation for ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane?
The canonical SMILES for ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane is CCC12CCC(c3ccc(OC)c(C)c3)(CC1)CC2.[H]/N=C/C.
What is the InChIKey of ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane?
The InChIKey is BPDLPXWWZFHAPA-ZPYUXNTASA-N. The full InChI is InChI=1S/C18H26O.C2H5N/c1-4-17-7-10-18(11-8-17,12-9-17)15-5-6-16(19-3)14(2)13-15;1-2-3/h5-6,13H,4,7-12H2,1-3H3;2-3H,1H3/b;3-2+.
What are the key properties of ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane?
ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane has a molecular weight of 301.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 142430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).