3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline

C19H18IN — CID 88860777

IUPAC3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline
SMILESCc1c(I)nc(-c2ccc(C(C)C)cc2)c2ccccc12
InChIInChI=1S/C19H18IN/c1-12(2)14-8-10-15(11-9-14)18-17-7-5-4-6-16(17)13(3)19(20)21-18/h4-12H,1-3H3
InChIKeyRSBYORSLBUMKMJ-UHFFFAOYSA-N
MW387.26 g/mol
LogP5.94
Rot. Bonds2

About 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline

3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline (PubChem CID 88860777) has the molecular formula C19H18IN and a molecular weight of 387.26 g/mol. Its IUPAC name is 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline.

Molecular Properties

Compound Name3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline
PubChem CID88860777
Molecular FormulaC19H18IN
Molecular Weight387.26 g/mol
Exact Mass387.05
IUPAC Name3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline
SMILESCc1c(I)nc(-c2ccc(C(C)C)cc2)c2ccccc12
InChIInChI=1S/C19H18IN/c1-12(2)14-8-10-15(11-9-14)18-17-7-5-4-6-16(17)13(3)19(20)21-18/h4-12H,1-3H3
InChIKeyRSBYORSLBUMKMJ-UHFFFAOYSA-N
XLogP5.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.26
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline?
The IUPAC name of 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline (CID 88860777) is 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline.
What is the SMILES notation for 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline?
The canonical SMILES for 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline is Cc1c(I)nc(-c2ccc(C(C)C)cc2)c2ccccc12.
What is the InChIKey of 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline?
The InChIKey is RSBYORSLBUMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN/c1-12(2)14-8-10-15(11-9-14)18-17-7-5-4-6-16(17)13(3)19(20)21-18/h4-12H,1-3H3.
What are the key properties of 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline?
3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline has a molecular weight of 387.26 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1-(4-propan-2-ylphenyl)isoquinoline is sourced from PubChem (CID 88860777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).