3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline

C13H18N2 — CID 79688073

IUPAC3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
SMILESNc1cccc(CN2CC3(CCC3)C2)c1
InChIInChI=1S/C13H18N2/c14-12-4-1-3-11(7-12)8-15-9-13(10-15)5-2-6-13/h1,3-4,7H,2,5-6,8-10,14H2
InChIKeyXBLIFLDZRNITIZ-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.25
Rot. Bonds2

About 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline

3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline (PubChem CID 79688073) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
PubChem CID79688073
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline
SMILESNc1cccc(CN2CC3(CCC3)C2)c1
InChIInChI=1S/C13H18N2/c14-12-4-1-3-11(7-12)8-15-9-13(10-15)5-2-6-13/h1,3-4,7H,2,5-6,8-10,14H2
InChIKeyXBLIFLDZRNITIZ-UHFFFAOYSA-N
XLogP2.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.25
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 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline?
The IUPAC name of 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline (CID 79688073) is 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline.
What is the SMILES notation for 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline?
The canonical SMILES for 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline is Nc1cccc(CN2CC3(CCC3)C2)c1.
What is the InChIKey of 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline?
The InChIKey is XBLIFLDZRNITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c14-12-4-1-3-11(7-12)8-15-9-13(10-15)5-2-6-13/h1,3-4,7H,2,5-6,8-10,14H2.
What are the key properties of 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline?
3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline has a molecular weight of 202.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaspiro[3.3]heptan-2-ylmethyl)aniline is sourced from PubChem (CID 79688073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).