1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C14H17NO — CID 144832355

IUPAC1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2C(CC)C1
InChIInChI=1S/C14H17NO/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyPYPXTXNYGOIOIW-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.71
Rot. Bonds2

About 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 144832355) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID144832355
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2C(CC)C1
InChIInChI=1S/C14H17NO/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12/h4-8,11H,2-3,9-10H2,1H3
InChIKeyPYPXTXNYGOIOIW-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143581340
1-[(4S)-4-ethyl-1,3,4,7-tetrahydroisoquinolin-7-id-2-yl]prop-2-en-1-one;methylidenecobalt
CID 155698186
1-[(4R)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4S)-4-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164958928
(4R)-N-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-4-carboxamide
CID 155140615
2,4-diethyl-3,4-dihydro-1H-isoquinoline
CID 56971515
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 166406899
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
1-(2-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)prop-2-en-1-one
CID 15291666

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 144832355) is 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is C=CC(=O)N1Cc2ccccc2C(CC)C1.
What is the InChIKey of 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is PYPXTXNYGOIOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-11-9-15(14(16)4-2)10-12-7-5-6-8-13(11)12/h4-8,11H,2-3,9-10H2,1H3.
What are the key properties of 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 215.30 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 144832355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).