2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one

C15H18N2O — CID 103072839

IUPAC2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one
SMILESC=C(CNCC)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H18N2O/c1-3-16-10-12(2)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-9,16H,2-3,10-11H2,1H3
InChIKeyDCYBNYAWPSTRJC-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one

2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one (PubChem CID 103072839) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one
PubChem CID103072839
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one
SMILESC=C(CNCC)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C15H18N2O/c1-3-16-10-12(2)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-9,16H,2-3,10-11H2,1H3
InChIKeyDCYBNYAWPSTRJC-UHFFFAOYSA-N
XLogP2.17
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(aminomethyl)prop-2-enyl]isoquinolin-1-one
CID 103072838
2-(carbazol-9-ylmethyl)-N-ethylprop-2-en-1-amine
CID 103071638
1-[2-(ethylaminomethyl)prop-2-enyl]-3-methylimidazol-2-one
CID 103072783
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
N-butan-2-yl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15997084
3-[2-(propylaminomethyl)prop-2-enyl]quinazolin-4-one
CID 103071897
ethyl 4-[2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetyl]piperazine-1-carboxylate
CID 46506023
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 2095659
N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one?
The IUPAC name of 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one (CID 103072839) is 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one.
What is the SMILES notation for 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one?
The canonical SMILES for 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one is C=C(CNCC)Cn1ccc2ccccc2c1=O.
What is the InChIKey of 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one?
The InChIKey is DCYBNYAWPSTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-16-10-12(2)11-17-9-8-13-6-4-5-7-14(13)15(17)18/h4-9,16H,2-3,10-11H2,1H3.
What are the key properties of 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one?
2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)prop-2-enyl]isoquinolin-1-one is sourced from PubChem (CID 103072839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).