2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine

C18H15IN2 — CID 89411704

IUPAC2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine
SMILESICc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C18H15IN2/c19-11-12-4-1-7-14(10-12)18-20-15-8-2-5-13-6-3-9-16(21-18)17(13)15/h1-10,18,20-21H,11H2
InChIKeyBSGKZNTWAJNDEX-UHFFFAOYSA-N
MW386.24 g/mol
LogP5.31
Rot. Bonds2

About 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine

2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine (PubChem CID 89411704) has the molecular formula C18H15IN2 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine
PubChem CID89411704
Molecular FormulaC18H15IN2
Molecular Weight386.24 g/mol
Exact Mass386.03
IUPAC Name2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine
SMILESICc1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C18H15IN2/c19-11-12-4-1-7-14(10-12)18-20-15-8-2-5-13-6-3-9-16(21-18)17(13)15/h1-10,18,20-21H,11H2
InChIKeyBSGKZNTWAJNDEX-UHFFFAOYSA-N
XLogP5.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.24
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine (CID 89411704) is 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine is ICc1cccc(C2Nc3cccc4cccc(c34)N2)c1.
What is the InChIKey of 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine?
The InChIKey is BSGKZNTWAJNDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2/c19-11-12-4-1-7-14(10-12)18-20-15-8-2-5-13-6-3-9-16(21-18)17(13)15/h1-10,18,20-21H,11H2.
What are the key properties of 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine?
2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine has a molecular weight of 386.24 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 89411704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).