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

C18H18BrN — CID 164898422

IUPAC2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCC1c2ccccc2CCN1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN/c1-2-5-18-17-7-4-3-6-14(17)12-13-20(18)16-10-8-15(19)9-11-16/h2-4,6-11,18H,1,5,12-13H2
InChIKeyLHBZTZSARAVPDS-UHFFFAOYSA-N
MW328.25 g/mol
LogP5.13
Rot. Bonds3

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

2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (PubChem CID 164898422) has the molecular formula C18H18BrN and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
PubChem CID164898422
Molecular FormulaC18H18BrN
Molecular Weight328.25 g/mol
Exact Mass327.06
IUPAC Name2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CCC1c2ccccc2CCN1c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN/c1-2-5-18-17-7-4-3-6-14(17)12-13-20(18)16-10-8-15(19)9-11-16/h2-4,6-11,18H,1,5,12-13H2
InChIKeyLHBZTZSARAVPDS-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.25
LogP ≤ 55.13
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-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (CID 164898422) is 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline is C=CCC1c2ccccc2CCN1c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is LHBZTZSARAVPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN/c1-2-5-18-17-7-4-3-6-14(17)12-13-20(18)16-10-8-15(19)9-11-16/h2-4,6-11,18H,1,5,12-13H2.
What are the key properties of 2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 328.25 g/mol, XLogP of 5.13, 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-prop-2-enyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164898422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).