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

C14H17NO — CID 54419181

IUPAC3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESCCC1c2ccccc2CCN1C=CC=O
InChIInChI=1S/C14H17NO/c1-2-14-13-7-4-3-6-12(13)8-10-15(14)9-5-11-16/h3-7,9,11,14H,2,8,10H2,1H3
InChIKeyVZPBKZACQPGUEE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.71
Rot. Bonds3

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

3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (PubChem CID 54419181) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
PubChem CID54419181
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
SMILESCCC1c2ccccc2CCN1C=CC=O
InChIInChI=1S/C14H17NO/c1-2-14-13-7-4-3-6-12(13)8-10-15(14)9-5-11-16/h3-7,9,11,14H,2,8,10H2,1H3
InChIKeyVZPBKZACQPGUEE-UHFFFAOYSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54310481
3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54113380
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
3-[1-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54101644
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
(1S)-2-diphenylphosphoryl-1-ethyl-3,4-dihydro-1H-isoquinoline
CID 101474791
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]formamide
CID 23333330
3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54270364
(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methanamine
CID 113369044

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The IUPAC name of 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal (CID 54419181) is 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal.
What is the SMILES notation for 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The canonical SMILES for 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is CCC1c2ccccc2CCN1C=CC=O.
What is the InChIKey of 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
The InChIKey is VZPBKZACQPGUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-14-13-7-4-3-6-12(13)8-10-15(14)9-5-11-16/h3-7,9,11,14H,2,8,10H2,1H3.
What are the key properties of 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal?
3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal has a molecular weight of 215.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal is sourced from PubChem (CID 54419181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).