(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine

C16H28N2 — CID 134925596

IUPAC(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESC/C(=N\N=C1/C(C)(C)[C@H]2CC[C@]1(C)C2)C(C)(C)C
InChIInChI=1S/C16H28N2/c1-11(14(2,3)4)17-18-13-15(5,6)12-8-9-16(13,7)10-12/h12H,8-10H2,1-7H3/b17-11+,18-13+/t12-,16+/m0/s1
InChIKeyVMEROUZMQDXYKO-YIWMGENBSA-N
MW248.41 g/mol
LogP4.70
Rot. Bonds1

About (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine

(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 134925596) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID134925596
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESC/C(=N\N=C1/C(C)(C)[C@H]2CC[C@]1(C)C2)C(C)(C)C
InChIInChI=1S/C16H28N2/c1-11(14(2,3)4)17-18-13-15(5,6)12-8-9-16(13,7)10-12/h12H,8-10H2,1-7H3/b17-11+,18-13+/t12-,16+/m0/s1
InChIKeyVMEROUZMQDXYKO-YIWMGENBSA-N
XLogP4.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.70
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine (CID 134925596) is (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine is C/C(=N\N=C1/C(C)(C)[C@H]2CC[C@]1(C)C2)C(C)(C)C.
What is the InChIKey of (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is VMEROUZMQDXYKO-YIWMGENBSA-N. The full InChI is InChI=1S/C16H28N2/c1-11(14(2,3)4)17-18-13-15(5,6)12-8-9-16(13,7)10-12/h12H,8-10H2,1-7H3/b17-11+,18-13+/t12-,16+/m0/s1.
What are the key properties of (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine?
(Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 248.41 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R,4S)-N-[(E)-3,3-dimethylbutan-2-ylideneamino]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 134925596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).