4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline

C11H15N3 — CID 129406378

IUPAC4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
SMILESNc1ccc(N2C[C@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C11H15N3/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7,12H2/t9-,11-/m1/s1
InChIKeyUFRXDOLANGFSNO-MWLCHTKSSA-N
MW189.26 g/mol
LogP0.82
Rot. Bonds1

About 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline

4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline (PubChem CID 129406378) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline.

Molecular Properties

Compound Name4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
PubChem CID129406378
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline
SMILESNc1ccc(N2C[C@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C11H15N3/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7,12H2/t9-,11-/m1/s1
InChIKeyUFRXDOLANGFSNO-MWLCHTKSSA-N
XLogP0.82
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
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-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The IUPAC name of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline (CID 129406378) is 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline.
What is the SMILES notation for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The canonical SMILES for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline is Nc1ccc(N2C[C@H]3C[C@@H]2CN3)cc1.
What is the InChIKey of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
The InChIKey is UFRXDOLANGFSNO-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H15N3/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7,12H2/t9-,11-/m1/s1.
What are the key properties of 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline?
4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline has a molecular weight of 189.26 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]aniline is sourced from PubChem (CID 129406378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).