N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine

C21H25NO2 — CID 87680930

IUPACN-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine
SMILESCCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc3ccccc3c1)O2
InChIInChI=1S/C21H25NO2/c1-3-19(22-23-2)21-18(13-17-10-11-20(21)24-17)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,20-21H,3,10-11,13H2,1-2H3/t17?,18-,20+,21-/m1/s1
InChIKeyYWLFCJNKPWNJEE-VCCAVGLWSA-N
MW323.44 g/mol
LogP4.90
Rot. Bonds4

About N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine

N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine (PubChem CID 87680930) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine.

Molecular Properties

Compound NameN-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine
PubChem CID87680930
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine
SMILESCCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc3ccccc3c1)O2
InChIInChI=1S/C21H25NO2/c1-3-19(22-23-2)21-18(13-17-10-11-20(21)24-17)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,20-21H,3,10-11,13H2,1-2H3/t17?,18-,20+,21-/m1/s1
InChIKeyYWLFCJNKPWNJEE-VCCAVGLWSA-N
XLogP4.90
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine?
The IUPAC name of N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine (CID 87680930) is N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine.
What is the SMILES notation for N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine?
The canonical SMILES for N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine is CCC(=NOC)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc3ccccc3c1)O2.
What is the InChIKey of N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine?
The InChIKey is YWLFCJNKPWNJEE-VCCAVGLWSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-19(22-23-2)21-18(13-17-10-11-20(21)24-17)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,20-21H,3,10-11,13H2,1-2H3/t17?,18-,20+,21-/m1/s1.
What are the key properties of N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine?
N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine has a molecular weight of 323.44 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine is sourced from PubChem (CID 87680930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).