2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

C13H17N3O — CID 84794619

IUPAC2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNCCc1cccc(N2C(=O)C3CC2CN3)c1
InChIInChI=1S/C13H17N3O/c14-5-4-9-2-1-3-10(6-9)16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8,14H2
InChIKeyKEMRUKDJGWHORN-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.26
Rot. Bonds3

About 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84794619) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84794619
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNCCc1cccc(N2C(=O)C3CC2CN3)c1
InChIInChI=1S/C13H17N3O/c14-5-4-9-2-1-3-10(6-9)16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8,14H2
InChIKeyKEMRUKDJGWHORN-UHFFFAOYSA-N
XLogP0.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 10726273
2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
3-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzoic acid
CID 84795288
2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84785427
2-[2-(3-bromophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84815418
1-[3-(2-aminoethyl)phenyl]imidazolidine-2,4-dione
CID 83822076
2-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanamine
CID 84794845
5-[[3-(2-aminoethyl)phenyl]methyl]-2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84815354
2-[3-(5-cyclopropylpyrazol-1-yl)phenyl]ethanamine
CID 84691343
3-[3-(aminomethyl)phenyl]-5-propyl-1,3-diazinane-2,4-dione
CID 80578813
3-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)phenyl]propan-1-amine
CID 69425044
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84794619) is 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is NCCc1cccc(N2C(=O)C3CC2CN3)c1.
What is the InChIKey of 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is KEMRUKDJGWHORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-5-4-9-2-1-3-10(6-9)16-11-7-12(13(16)17)15-8-11/h1-3,6,11-12,15H,4-5,7-8,14H2.
What are the key properties of 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 231.30 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84794619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).