[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine

C20H18N6 — CID 134421389

IUPAC[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine
SMILESNCc1ncc(C#Cc2ccc3cc(-c4cnc(CN)[nH]4)ccc3c2)[nH]1
InChIInChI=1S/C20H18N6/c21-9-19-23-11-17(25-19)6-2-13-1-3-15-8-16(5-4-14(15)7-13)18-12-24-20(10-22)26-18/h1,3-5,7-8,11-12H,9-10,21-22H2,(H,23,25)(H,24,26)
InChIKeyAMCXOEIODYKJPZ-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.27
Rot. Bonds3

About [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine

[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine (PubChem CID 134421389) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine
PubChem CID134421389
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine
SMILESNCc1ncc(C#Cc2ccc3cc(-c4cnc(CN)[nH]4)ccc3c2)[nH]1
InChIInChI=1S/C20H18N6/c21-9-19-23-11-17(25-19)6-2-13-1-3-15-8-16(5-4-14(15)7-13)18-12-24-20(10-22)26-18/h1,3-5,7-8,11-12H,9-10,21-22H2,(H,23,25)(H,24,26)
InChIKeyAMCXOEIODYKJPZ-UHFFFAOYSA-N
XLogP2.27
TPSA109.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine?
The IUPAC name of [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine (CID 134421389) is [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine.
What is the SMILES notation for [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine?
The canonical SMILES for [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine is NCc1ncc(C#Cc2ccc3cc(-c4cnc(CN)[nH]4)ccc3c2)[nH]1.
What is the InChIKey of [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine?
The InChIKey is AMCXOEIODYKJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c21-9-19-23-11-17(25-19)6-2-13-1-3-15-8-16(5-4-14(15)7-13)18-12-24-20(10-22)26-18/h1,3-5,7-8,11-12H,9-10,21-22H2,(H,23,25)(H,24,26).
What are the key properties of [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine?
[5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine has a molecular weight of 342.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[6-[2-(aminomethyl)-1H-imidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]methanamine is sourced from PubChem (CID 134421389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).