1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

C21H33NO2 — CID 18593469

IUPAC1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C21H33NO2/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3/h5-9,15,17-19,22-23H,10-14H2,1-4H3
InChIKeyJSYZBZLFPINYNA-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.93
Rot. Bonds7

About 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol

1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (PubChem CID 18593469) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.

Molecular Properties

Compound Name1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
PubChem CID18593469
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
SMILESCC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1
InChIInChI=1S/C21H33NO2/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3/h5-9,15,17-19,22-23H,10-14H2,1-4H3
InChIKeyJSYZBZLFPINYNA-UHFFFAOYSA-N
XLogP3.93
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The IUPAC name of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol (CID 18593469) is 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol.
What is the SMILES notation for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The canonical SMILES for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is CC(NCC(O)COC1CC2CCC1(C)C2(C)C)c1ccccc1.
What is the InChIKey of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
The InChIKey is JSYZBZLFPINYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-15(16-8-6-5-7-9-16)22-13-18(23)14-24-19-12-17-10-11-21(19,4)20(17,2)3/h5-9,15,17-19,22-23H,10-14H2,1-4H3.
What are the key properties of 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol?
1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol has a molecular weight of 331.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol is sourced from PubChem (CID 18593469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).