3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H20N2O2 — CID 60792685

IUPAC3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNC(C)c1ccccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C16H20N2O2/c1-3-8-17-10(2)11-6-4-5-7-14(11)18-15(19)12-9-13(12)16(18)20/h4-7,10,12-13,17H,3,8-9H2,1-2H3
InChIKeyKRPUJYDNKKGIKQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.26
Rot. Bonds5

About 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 60792685) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID60792685
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNC(C)c1ccccc1N1C(=O)C2CC2C1=O
InChIInChI=1S/C16H20N2O2/c1-3-8-17-10(2)11-6-4-5-7-14(11)18-15(19)12-9-13(12)16(18)20/h4-7,10,12-13,17H,3,8-9H2,1-2H3
InChIKeyKRPUJYDNKKGIKQ-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
N-[1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]propan-1-amine
CID 63409223
4,4-dimethyl-1,1-dioxo-2-[2-[1-(propylamino)ethyl]phenyl]thiazetidin-3-one
CID 79875083
3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835277
1-[2-[1-(ethylamino)ethyl]phenyl]piperidine-2,6-dione
CID 43653745
N-[1-[2-(3,3-dimethoxyazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79678785
N-[1-[2-(4-ethoxypiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 61219586
N-[1-(2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43284758
[1-[2-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626005
N-[1-[2-(2-ethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43562783
N-[1-[2-(3-methylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43542240

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 60792685) is 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCNC(C)c1ccccc1N1C(=O)C2CC2C1=O.
What is the InChIKey of 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is KRPUJYDNKKGIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-8-17-10(2)11-6-4-5-7-14(11)18-15(19)12-9-13(12)16(18)20/h4-7,10,12-13,17H,3,8-9H2,1-2H3.
What are the key properties of 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 272.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 60792685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).