(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine

C13H19NO — CID 98071756

IUPAC(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
SMILESC#CCO/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+/t10-,13-/m1/s1
InChIKeyRYOCQKYEVIJALB-WMEMMVEGSA-N
MW205.30 g/mol
LogP2.84
Rot. Bonds2

About (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine

(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine (PubChem CID 98071756) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
PubChem CID98071756
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
SMILESC#CCO/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+/t10-,13-/m1/s1
InChIKeyRYOCQKYEVIJALB-WMEMMVEGSA-N
XLogP2.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Heptopargil
CID 9570826
(E)-N-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 121216346
(2Z)-1,7,7-trimethyl-N-(prop-2-yn-1-yloxy)bicyclo[2.2.1]heptan-2-imine
CID 52692
(E)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-prop-2-yn-1-yl oxime
CID 5361997
N-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 85992659
(E,1S,4S)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
CID 92264592
(E,1R,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine
CID 20056426
1,7,7-trimethyl-N-propoxybicyclo[2.2.1]heptan-2-imine
CID 53735679
(E)-1,7,7-trimethyl-N-prop-1-ynoxybicyclo[2.2.1]heptan-2-imine
CID 88596252
(Z)-1,7,7-trimethyl-N-propoxybicyclo[2.2.1]heptan-2-imine
CID 88696648
(E,1S,4R)-3-ethyl-N-methoxy-1,3-dimethylbicyclo[2.2.1]heptan-2-imine
CID 155055494
1,7,7-trimethyl-N-prop-1-ynoxybicyclo[2.2.1]heptan-2-imine
CID 173386009

Frequently Asked Questions

What is the IUPAC name of (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine (CID 98071756) is (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine is C#CCO/N=C1\C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine?
The InChIKey is RYOCQKYEVIJALB-WMEMMVEGSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,10H,6-9H2,2-4H3/b14-11+/t10-,13-/m1/s1.
What are the key properties of (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine?
(E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine has a molecular weight of 205.30 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,4R)-1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 98071756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).