2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline

C19H20BrN — CID 134951943

IUPAC2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(C)CC1c2ccccc2CCN1c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN/c1-14(2)13-19-18-6-4-3-5-15(18)11-12-21(19)17-9-7-16(20)8-10-17/h3-10,19H,1,11-13H2,2H3
InChIKeyYMTRSWQFZDTNKJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.52
Rot. Bonds3

About 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline

2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 134951943) has the molecular formula C19H20BrN and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
PubChem CID134951943
Molecular FormulaC19H20BrN
Molecular Weight342.28 g/mol
Exact Mass341.08
IUPAC Name2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
SMILESC=C(C)CC1c2ccccc2CCN1c1ccc(Br)cc1
InChIInChI=1S/C19H20BrN/c1-14(2)13-19-18-6-4-3-5-15(18)11-12-21(19)17-9-7-16(20)8-10-17/h3-10,19H,1,11-13H2,2H3
InChIKeyYMTRSWQFZDTNKJ-UHFFFAOYSA-N
XLogP5.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline (CID 134951943) is 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline is C=C(C)CC1c2ccccc2CCN1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YMTRSWQFZDTNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN/c1-14(2)13-19-18-6-4-3-5-15(18)11-12-21(19)17-9-7-16(20)8-10-17/h3-10,19H,1,11-13H2,2H3.
What are the key properties of 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline?
2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 342.28 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134951943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).