3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

C15H21NO2 — CID 171960397

IUPAC3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)c1ccc(C2(O)CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H21NO2/c1-16(2)12-5-3-11(4-6-12)15(17)9-13-7-8-14(10-15)18-13/h3-6,13-14,17H,7-10H2,1-2H3
InChIKeyNMPLSOZCRMKYRH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.28
Rot. Bonds2

About 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol

3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (PubChem CID 171960397) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
PubChem CID171960397
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)c1ccc(C2(O)CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H21NO2/c1-16(2)12-5-3-11(4-6-12)15(17)9-13-7-8-14(10-15)18-13/h3-6,13-14,17H,7-10H2,1-2H3
InChIKeyNMPLSOZCRMKYRH-UHFFFAOYSA-N
XLogP2.28
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol (CID 171960397) is 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is CN(C)c1ccc(C2(O)CC3CCC(C2)O3)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
The InChIKey is NMPLSOZCRMKYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-16(2)12-5-3-11(4-6-12)15(17)9-13-7-8-14(10-15)18-13/h3-6,13-14,17H,7-10H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol?
3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol has a molecular weight of 247.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-8-oxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171960397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).