2-(3-chloro-4-methylphenyl)-1H-perimidine

C18H13ClN2 — CID 91675143

IUPAC2-(3-chloro-4-methylphenyl)-1H-perimidine
SMILESCc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1Cl
InChIInChI=1S/C18H13ClN2/c1-11-8-9-13(10-14(11)19)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-10H,1H3,(H,20,21)
InChIKeyIBDBHGNWCJIRPA-UHFFFAOYSA-N
MW292.77 g/mol
LogP5.31
Rot. Bonds1

About 2-(3-chloro-4-methylphenyl)-1H-perimidine

2-(3-chloro-4-methylphenyl)-1H-perimidine (PubChem CID 91675143) has the molecular formula C18H13ClN2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1H-perimidine.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-1H-perimidine
PubChem CID91675143
Molecular FormulaC18H13ClN2
Molecular Weight292.77 g/mol
Exact Mass292.08
IUPAC Name2-(3-chloro-4-methylphenyl)-1H-perimidine
SMILESCc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1Cl
InChIInChI=1S/C18H13ClN2/c1-11-8-9-13(10-14(11)19)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-10H,1H3,(H,20,21)
InChIKeyIBDBHGNWCJIRPA-UHFFFAOYSA-N
XLogP5.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-1H-perimidine?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-1H-perimidine (CID 91675143) is 2-(3-chloro-4-methylphenyl)-1H-perimidine.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-1H-perimidine?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-1H-perimidine is Cc1ccc(C2=Nc3cccc4cccc(c34)N2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-1H-perimidine?
The InChIKey is IBDBHGNWCJIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2/c1-11-8-9-13(10-14(11)19)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-10H,1H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-methylphenyl)-1H-perimidine?
2-(3-chloro-4-methylphenyl)-1H-perimidine has a molecular weight of 292.77 g/mol, XLogP of 5.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-1H-perimidine is sourced from PubChem (CID 91675143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).