1-amino-2-isoquinolin-8-yl-3-phenylguanidine

C16H15N5 — CID 116515926

IUPAC1-amino-2-isoquinolin-8-yl-3-phenylguanidine
SMILESNN/C(=N\c1cccc2ccncc12)Nc1ccccc1
InChIInChI=1S/C16H15N5/c17-21-16(19-13-6-2-1-3-7-13)20-15-8-4-5-12-9-10-18-11-14(12)15/h1-11H,17H2,(H2,19,20,21)
InChIKeyNPQLXNNLLOPBBY-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.80
Rot. Bonds2

About 1-amino-2-isoquinolin-8-yl-3-phenylguanidine

1-amino-2-isoquinolin-8-yl-3-phenylguanidine (PubChem CID 116515926) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-amino-2-isoquinolin-8-yl-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-isoquinolin-8-yl-3-phenylguanidine
PubChem CID116515926
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name1-amino-2-isoquinolin-8-yl-3-phenylguanidine
SMILESNN/C(=N\c1cccc2ccncc12)Nc1ccccc1
InChIInChI=1S/C16H15N5/c17-21-16(19-13-6-2-1-3-7-13)20-15-8-4-5-12-9-10-18-11-14(12)15/h1-11H,17H2,(H2,19,20,21)
InChIKeyNPQLXNNLLOPBBY-UHFFFAOYSA-N
XLogP2.80
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-isoquinolin-8-yl-3-phenylguanidine?
The IUPAC name of 1-amino-2-isoquinolin-8-yl-3-phenylguanidine (CID 116515926) is 1-amino-2-isoquinolin-8-yl-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-isoquinolin-8-yl-3-phenylguanidine?
The canonical SMILES for 1-amino-2-isoquinolin-8-yl-3-phenylguanidine is NN/C(=N\c1cccc2ccncc12)Nc1ccccc1.
What is the InChIKey of 1-amino-2-isoquinolin-8-yl-3-phenylguanidine?
The InChIKey is NPQLXNNLLOPBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-21-16(19-13-6-2-1-3-7-13)20-15-8-4-5-12-9-10-18-11-14(12)15/h1-11H,17H2,(H2,19,20,21).
What are the key properties of 1-amino-2-isoquinolin-8-yl-3-phenylguanidine?
1-amino-2-isoquinolin-8-yl-3-phenylguanidine has a molecular weight of 277.33 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-isoquinolin-8-yl-3-phenylguanidine is sourced from PubChem (CID 116515926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).