N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine

C12H12IN3 — CID 87465536

IUPACN-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine
SMILESIc1ccc(CNCc2ccccc2)nn1
InChIInChI=1S/C12H12IN3/c13-12-7-6-11(15-16-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2
InChIKeyQTQRHBXHTNTRBS-UHFFFAOYSA-N
MW325.15 g/mol
LogP2.37
Rot. Bonds4

About N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine

N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine (PubChem CID 87465536) has the molecular formula C12H12IN3 and a molecular weight of 325.15 g/mol. Its IUPAC name is N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine
PubChem CID87465536
Molecular FormulaC12H12IN3
Molecular Weight325.15 g/mol
Exact Mass325.01
IUPAC NameN-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine
SMILESIc1ccc(CNCc2ccccc2)nn1
InChIInChI=1S/C12H12IN3/c13-12-7-6-11(15-16-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2
InChIKeyQTQRHBXHTNTRBS-UHFFFAOYSA-N
XLogP2.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine (CID 87465536) is N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine is Ic1ccc(CNCc2ccccc2)nn1.
What is the InChIKey of N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine?
The InChIKey is QTQRHBXHTNTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3/c13-12-7-6-11(15-16-12)9-14-8-10-4-2-1-3-5-10/h1-7,14H,8-9H2.
What are the key properties of N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine?
N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine has a molecular weight of 325.15 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 87465536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).