bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine

C38H56N2O — CID 158842598

IUPACbicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1/CC2CCC1C2.CC(C)c1cccc(C(C)C)c1N.O=C1CC2CCC1C2
InChIInChI=1S/C19H27N.C12H19N.C7H10O/c1-12(2)16-6-5-7-17(13(3)4)19(16)20-18-11-14-8-9-15(18)10-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13;8-7-4-5-1-2-6(7)3-5/h5-7,12-15H,8-11H2,1-4H3;5-9H,13H2,1-4H3;5-6H,1-4H2/b20-18-;;
InChIKeyIYKXOOFPVSKMMM-DJOSVPKASA-N
MW556.88 g/mol
LogP10.72
Rot. Bonds5

About bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine

bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine (PubChem CID 158842598) has the molecular formula C38H56N2O and a molecular weight of 556.88 g/mol. Its IUPAC name is bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Namebicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
PubChem CID158842598
Molecular FormulaC38H56N2O
Molecular Weight556.88 g/mol
Exact Mass556.44
IUPAC Namebicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1/CC2CCC1C2.CC(C)c1cccc(C(C)C)c1N.O=C1CC2CCC1C2
InChIInChI=1S/C19H27N.C12H19N.C7H10O/c1-12(2)16-6-5-7-17(13(3)4)19(16)20-18-11-14-8-9-15(18)10-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13;8-7-4-5-1-2-6(7)3-5/h5-7,12-15H,8-11H2,1-4H3;5-9H,13H2,1-4H3;5-6H,1-4H2/b20-18-;;
InChIKeyIYKXOOFPVSKMMM-DJOSVPKASA-N
XLogP10.72
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine with MolForge

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
CID 121355279
2-chloro-6-propan-2-ylaniline
CID 18981698
2-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-imine
CID 126613600
2-N-(2,5-ditert-butylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptane-2,3-diimine;nickel
CID 87860115
bicyclo[2.2.2]octan-2-one;ethane
CID 91487453
4-[2,6-di(propan-2-yl)phenyl]cyclohexan-1-amine
CID 23498005
2-methyl-6-propan-2-ylaniline
CID 162117439
1-N,1-N-dimethyl-3-propan-2-ylbenzene-1,2-diamine
CID 131190038
N-[(Z)-2-bicyclo[2.2.1]heptanylideneamino]-4-methylbenzenesulfonamide
CID 5465867
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
3-(2-ethyl-3-propan-2-ylanilino)piperidine-2,6-dione
CID 170953285

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine (CID 158842598) is bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine is CC(C)c1cccc(C(C)C)c1/N=C1/CC2CCC1C2.CC(C)c1cccc(C(C)C)c1N.O=C1CC2CCC1C2.
What is the InChIKey of bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is IYKXOOFPVSKMMM-DJOSVPKASA-N. The full InChI is InChI=1S/C19H27N.C12H19N.C7H10O/c1-12(2)16-6-5-7-17(13(3)4)19(16)20-18-11-14-8-9-15(18)10-14;1-8(2)10-6-5-7-11(9(3)4)12(10)13;8-7-4-5-1-2-6(7)3-5/h5-7,12-15H,8-11H2,1-4H3;5-9H,13H2,1-4H3;5-6H,1-4H2/b20-18-;;.
What are the key properties of bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine?
bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 556.88 g/mol, XLogP of 10.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptan-2-one;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 158842598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).