3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal

C19H19NO — CID 54113380

IUPAC3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
SMILESCc1ccc(C2c3ccccc3CCN2C=CC=O)cc1
InChIInChI=1S/C19H19NO/c1-15-7-9-17(10-8-15)19-18-6-3-2-5-16(18)11-13-20(19)12-4-14-21/h2-10,12,14,19H,11,13H2,1H3
InChIKeyNIQPHVWENMKZMW-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.66
Rot. Bonds3

About 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal

3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal (PubChem CID 54113380) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
PubChem CID54113380
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
SMILESCc1ccc(C2c3ccccc3CCN2C=CC=O)cc1
InChIInChI=1S/C19H19NO/c1-15-7-9-17(10-8-15)19-18-6-3-2-5-16(18)11-13-20(19)12-4-14-21/h2-10,12,14,19H,11,13H2,1H3
InChIKeyNIQPHVWENMKZMW-UHFFFAOYSA-N
XLogP3.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The IUPAC name of 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal (CID 54113380) is 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal.
What is the SMILES notation for 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The canonical SMILES for 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal is Cc1ccc(C2c3ccccc3CCN2C=CC=O)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
The InChIKey is NIQPHVWENMKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-15-7-9-17(10-8-15)19-18-6-3-2-5-16(18)11-13-20(19)12-4-14-21/h2-10,12,14,19H,11,13H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal?
3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal has a molecular weight of 277.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal is sourced from PubChem (CID 54113380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).