4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H16N2O — CID 66392864

IUPAC4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C12H16N2O/c13-9-1-3-10(4-2-9)14-7-11-5-6-12(8-14)15-11/h1-4,11-12H,5-8,13H2
InChIKeyWSQUKDPLTHJLPN-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.64
Rot. Bonds1

About 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66392864) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66392864
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C12H16N2O/c13-9-1-3-10(4-2-9)14-7-11-5-6-12(8-14)15-11/h1-4,11-12H,5-8,13H2
InChIKeyWSQUKDPLTHJLPN-UHFFFAOYSA-N
XLogP1.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66392864) is 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1ccc(N2CC3CCC(C2)O3)cc1.
What is the InChIKey of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is WSQUKDPLTHJLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-9-1-3-10(4-2-9)14-7-11-5-6-12(8-14)15-11/h1-4,11-12H,5-8,13H2.
What are the key properties of 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 204.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66392864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).