2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline

C19H21N — CID 134951940

IUPAC2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCC1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C19H21N/c1-3-6-19-18-8-5-4-7-16(18)13-14-20(19)17-11-9-15(2)10-12-17/h3-5,7-12,19H,1,6,13-14H2,2H3
InChIKeyBLHCTWFNQJFNMX-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline

2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (PubChem CID 134951940) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
PubChem CID134951940
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCC1c2ccccc2CCN1c1ccc(C)cc1
InChIInChI=1S/C19H21N/c1-3-6-19-18-8-5-4-7-16(18)13-14-20(19)17-11-9-15(2)10-12-17/h3-5,7-12,19H,1,6,13-14H2,2H3
InChIKeyBLHCTWFNQJFNMX-UHFFFAOYSA-N
XLogP4.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (CID 134951940) is 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline is C=CCC1c2ccccc2CCN1c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BLHCTWFNQJFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-3-6-19-18-8-5-4-7-16(18)13-14-20(19)17-11-9-15(2)10-12-17/h3-5,7-12,19H,1,6,13-14H2,2H3.
What are the key properties of 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.38 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134951940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).