3-(1H-perimidin-2-yl)aniline

C17H13N3 — CID 621146

IUPAC3-(1H-perimidin-2-yl)aniline
SMILESNc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
InChIKeyYYYQAYCQDWCUAD-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.93
Rot. Bonds1

About 3-(1H-perimidin-2-yl)aniline

3-(1H-perimidin-2-yl)aniline (PubChem CID 621146) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(1H-perimidin-2-yl)aniline.

Molecular Properties

Compound Name3-(1H-perimidin-2-yl)aniline
PubChem CID621146
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name3-(1H-perimidin-2-yl)aniline
SMILESNc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20)
InChIKeyYYYQAYCQDWCUAD-UHFFFAOYSA-N
XLogP3.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-perimidin-2-yl)aniline?
The IUPAC name of 3-(1H-perimidin-2-yl)aniline (CID 621146) is 3-(1H-perimidin-2-yl)aniline.
What is the SMILES notation for 3-(1H-perimidin-2-yl)aniline?
The canonical SMILES for 3-(1H-perimidin-2-yl)aniline is Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1.
What is the InChIKey of 3-(1H-perimidin-2-yl)aniline?
The InChIKey is YYYQAYCQDWCUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c18-13-7-1-6-12(10-13)17-19-14-8-2-4-11-5-3-9-15(20-17)16(11)14/h1-10H,18H2,(H,19,20).
What are the key properties of 3-(1H-perimidin-2-yl)aniline?
3-(1H-perimidin-2-yl)aniline has a molecular weight of 259.31 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-perimidin-2-yl)aniline is sourced from PubChem (CID 621146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).