3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C15H18N2O3 — CID 64834885

IUPAC3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCc1cccc(OCCCN2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C15H18N2O3/c16-9-10-3-1-4-11(7-10)20-6-2-5-17-14(18)12-8-13(12)15(17)19/h1,3-4,7,12-13H,2,5-6,8-9,16H2
InChIKeyKQCSHDFISAXOHX-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.92
Rot. Bonds6

About 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64834885) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64834885
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCc1cccc(OCCCN2C(=O)C3CC3C2=O)c1
InChIInChI=1S/C15H18N2O3/c16-9-10-3-1-4-11(7-10)20-6-2-5-17-14(18)12-8-13(12)15(17)19/h1,3-4,7,12-13H,2,5-6,8-9,16H2
InChIKeyKQCSHDFISAXOHX-UHFFFAOYSA-N
XLogP0.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
1-[3-[3-(aminomethyl)phenoxy]propyl]-3-propylimidazol-2-one
CID 80579823
[3-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253572
4-[3-[3-(aminomethyl)phenoxy]propyl]-1-methyl-1,4-diazepan-2-one
CID 102888609
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836089
[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 106485036
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
3-[3-(aminomethyl)phenoxy]propane-1-sulfonamide
CID 174751701
3-[2-(4-aminophenoxy)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61032116
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[3-[3-(2,5-dimethylmorpholin-4-yl)propoxy]phenyl]methanamine
CID 43544254

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64834885) is 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is NCc1cccc(OCCCN2C(=O)C3CC3C2=O)c1.
What is the InChIKey of 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KQCSHDFISAXOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-9-10-3-1-4-11(7-10)20-6-2-5-17-14(18)12-8-13(12)15(17)19/h1,3-4,7,12-13H,2,5-6,8-9,16H2.
What are the key properties of 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 274.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(aminomethyl)phenoxy]propyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64834885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).