2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline

C14H20N2 — CID 18461001

IUPAC2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline
SMILESNc1ccccc1CC1CC2CCN1CC2
InChIInChI=1S/C14H20N2/c15-14-4-2-1-3-12(14)10-13-9-11-5-7-16(13)8-6-11/h1-4,11,13H,5-10,15H2
InChIKeyBDMFAPPMGYPRRD-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.30
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline

2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline (PubChem CID 18461001) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline
PubChem CID18461001
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline
SMILESNc1ccccc1CC1CC2CCN1CC2
InChIInChI=1S/C14H20N2/c15-14-4-2-1-3-12(14)10-13-9-11-5-7-16(13)8-6-11/h1-4,11,13H,5-10,15H2
InChIKeyBDMFAPPMGYPRRD-UHFFFAOYSA-N
XLogP2.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline (CID 18461001) is 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline is Nc1ccccc1CC1CC2CCN1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline?
The InChIKey is BDMFAPPMGYPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c15-14-4-2-1-3-12(14)10-13-9-11-5-7-16(13)8-6-11/h1-4,11,13H,5-10,15H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline?
2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline has a molecular weight of 216.33 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-2-ylmethyl)aniline is sourced from PubChem (CID 18461001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).