4-(4-azabicyclo[5.1.0]octan-4-yl)aniline

C13H18N2 — CID 70313854

IUPAC4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
SMILESNc1ccc(N2CCC3CC3CC2)cc1
InChIInChI=1S/C13H18N2/c14-12-1-3-13(4-2-12)15-7-5-10-9-11(10)6-8-15/h1-4,10-11H,5-9,14H2
InChIKeyIWFQGWUCAUSTLR-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.51
Rot. Bonds1

About 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline

4-(4-azabicyclo[5.1.0]octan-4-yl)aniline (PubChem CID 70313854) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline.

Molecular Properties

Compound Name4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
PubChem CID70313854
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
SMILESNc1ccc(N2CCC3CC3CC2)cc1
InChIInChI=1S/C13H18N2/c14-12-1-3-13(4-2-12)15-7-5-10-9-11(10)6-8-15/h1-4,10-11H,5-9,14H2
InChIKeyIWFQGWUCAUSTLR-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-azabicyclo[5.1.0]octan-4-yl)aniline?
The IUPAC name of 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline (CID 70313854) is 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline.
What is the SMILES notation for 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline?
The canonical SMILES for 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline is Nc1ccc(N2CCC3CC3CC2)cc1.
What is the InChIKey of 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline?
The InChIKey is IWFQGWUCAUSTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c14-12-1-3-13(4-2-12)15-7-5-10-9-11(10)6-8-15/h1-4,10-11H,5-9,14H2.
What are the key properties of 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline?
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline has a molecular weight of 202.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azabicyclo[5.1.0]octan-4-yl)aniline is sourced from PubChem (CID 70313854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).