(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine

C12H21NO — CID 155055494

IUPAC(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCC1(C)/C(=N/OC)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-5-12(3)9-6-7-11(2,8-9)10(12)13-14-4/h9H,5-8H2,1-4H3/b13-10+/t9-,11+,12?/m1/s1
InChIKeyVGJVZYUUYVELHG-CNWCBEICSA-N
MW195.31 g/mol
LogP3.23
Rot. Bonds2

About (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine

(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 155055494) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID155055494
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine
SMILESCCC1(C)/C(=N/OC)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C12H21NO/c1-5-12(3)9-6-7-11(2,8-9)10(12)13-14-4/h9H,5-8H2,1-4H3/b13-10+/t9-,11+,12?/m1/s1
InChIKeyVGJVZYUUYVELHG-CNWCBEICSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.23
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 (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine (CID 155055494) is (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine is CCC1(C)/C(=N/OC)[C@@]2(C)CC[C@@H]1C2.
What is the InChIKey of (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is VGJVZYUUYVELHG-CNWCBEICSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-12(3)9-6-7-11(2,8-9)10(12)13-14-4/h9H,5-8H2,1-4H3/b13-10+/t9-,11+,12?/m1/s1.
What are the key properties of (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine?
(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 195.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 155055494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).