4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline

C14H20N2O — CID 54980569

IUPAC4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline
SMILESNc1ccc(OCCN2CC3CCC2C3)cc1
InChIInChI=1S/C14H20N2O/c15-12-2-5-14(6-3-12)17-8-7-16-10-11-1-4-13(16)9-11/h2-3,5-6,11,13H,1,4,7-10,15H2
InChIKeyQVRJGTCXINWVGH-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.13
Rot. Bonds4

About 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline

4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline (PubChem CID 54980569) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline
PubChem CID54980569
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline
SMILESNc1ccc(OCCN2CC3CCC2C3)cc1
InChIInChI=1S/C14H20N2O/c15-12-2-5-14(6-3-12)17-8-7-16-10-11-1-4-13(16)9-11/h2-3,5-6,11,13H,1,4,7-10,15H2
InChIKeyQVRJGTCXINWVGH-UHFFFAOYSA-N
XLogP2.13
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline (CID 54980569) is 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline is Nc1ccc(OCCN2CC3CCC2C3)cc1.
What is the InChIKey of 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline?
The InChIKey is QVRJGTCXINWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c15-12-2-5-14(6-3-12)17-8-7-16-10-11-1-4-13(16)9-11/h2-3,5-6,11,13H,1,4,7-10,15H2.
What are the key properties of 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline?
4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline has a molecular weight of 232.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethoxy]aniline is sourced from PubChem (CID 54980569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).