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

C12H15N3O — CID 84785427

IUPAC2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNCc1ccccc1N1C(=O)C2CC1CN2
InChIInChI=1S/C12H15N3O/c13-6-8-3-1-2-4-11(8)15-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5-7,13H2
InChIKeySNZCTNFHDYQUGJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.22
Rot. Bonds2

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

2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 84785427) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID84785427
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESNCc1ccccc1N1C(=O)C2CC1CN2
InChIInChI=1S/C12H15N3O/c13-6-8-3-1-2-4-11(8)15-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5-7,13H2
InChIKeySNZCTNFHDYQUGJ-UHFFFAOYSA-N
XLogP0.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
2-(3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl)benzaldehyde
CID 84784689
(1S,4S)-2-phenyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 10726273
5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84797057
2-[3-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794619
2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
CID 84693572
[2-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
CID 43199915
1-[2-(aminomethyl)phenyl]-3-methylpyrrolidine-2,5-dione
CID 61038416
3-[2-(aminomethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 105458812
3-[2-(aminomethyl)phenyl]-6-methyl-1,3-oxazinan-2-one
CID 105475751
4-[2-(aminomethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061098
3-[2-(aminomethyl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 105458799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 84785427) is 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is NCc1ccccc1N1C(=O)C2CC1CN2.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is SNZCTNFHDYQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-6-8-3-1-2-4-11(8)15-9-5-10(12(15)16)14-7-9/h1-4,9-10,14H,5-7,13H2.
What are the key properties of 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one?
2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 217.27 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84785427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).