N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine

C15H17NO — CID 80721448

IUPACN-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESC(#Cc1ccccc1)CNC1CC2CCC1O2
InChIInChI=1S/C15H17NO/c1-2-5-12(6-3-1)7-4-10-16-14-11-13-8-9-15(14)17-13/h1-3,5-6,13-16H,8-11H2
InChIKeyXKBFGJRYYCXHCE-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.95
Rot. Bonds2

About N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80721448) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80721448
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC NameN-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESC(#Cc1ccccc1)CNC1CC2CCC1O2
InChIInChI=1S/C15H17NO/c1-2-5-12(6-3-1)7-4-10-16-14-11-13-8-9-15(14)17-13/h1-3,5-6,13-16H,8-11H2
InChIKeyXKBFGJRYYCXHCE-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80721448) is N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine is C(#Cc1ccccc1)CNC1CC2CCC1O2.
What is the InChIKey of N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is XKBFGJRYYCXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-2-5-12(6-3-1)7-4-10-16-14-11-13-8-9-15(14)17-13/h1-3,5-6,13-16H,8-11H2.
What are the key properties of N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 227.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylprop-2-ynyl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80721448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).