(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine

C20H32N2 — CID 124885950

IUPAC(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C20H32N2/c1-17(2)13-7-9-19(17,5)15(11-13)21-22-16-12-14-8-10-20(16,6)18(14,3)4/h13-14H,7-12H2,1-6H3/b21-15+,22-16+/t13-,14+,19-,20-/m1/s1
InChIKeyBKQBIDOFONHMJM-JNYTUJJBSA-N
MW300.49 g/mol
LogP5.48
Rot. Bonds1

About (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine

(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine (PubChem CID 124885950) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
PubChem CID124885950
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C20H32N2/c1-17(2)13-7-9-19(17,5)15(11-13)21-22-16-12-14-8-10-20(16,6)18(14,3)4/h13-14H,7-12H2,1-6H3/b21-15+,22-16+/t13-,14+,19-,20-/m1/s1
InChIKeyBKQBIDOFONHMJM-JNYTUJJBSA-N
XLogP5.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine with MolForge

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Related Compounds

N-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 45157399
(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazine
CID 7813883
N-methyl-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]methanamine
CID 23308484
1,7,7-trimethyl-N-sulfanyloxybicyclo[2.2.1]heptan-2-imine
CID 175694316
4-[C-methyl-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbonimidoyl]phenol
CID 154774222
(1R)-1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 162213995
(E)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
CID 5361997
1,7,7-trimethyl-N-(2-pyrrolidin-1-ylethyl)bicyclo[2.2.1]heptan-2-imine
CID 134822170
(1R,4R)-1,7,7-trimethyl-N-[4-[4-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]phenoxy]phenyl]bicyclo[2.2.1]heptan-2-imine
CID 90670986
(E,1R,4R)-N-[tert-butyl(dimethyl)silyl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 11065881
N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 170838336
N-[(2,4-dichlorophenyl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 4621800

Frequently Asked Questions

What is the IUPAC name of (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine (CID 124885950) is (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine is CC1(C)[C@@H]2CC[C@]1(C)/C(=N/N=C1\C[C@@H]3CC[C@@]1(C)C3(C)C)C2.
What is the InChIKey of (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine?
The InChIKey is BKQBIDOFONHMJM-JNYTUJJBSA-N. The full InChI is InChI=1S/C20H32N2/c1-17(2)13-7-9-19(17,5)15(11-13)21-22-16-12-14-8-10-20(16,6)18(14,3)4/h13-14H,7-12H2,1-6H3/b21-15+,22-16+/t13-,14+,19-,20-/m1/s1.
What are the key properties of (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine?
(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine has a molecular weight of 300.49 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 124885950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).