1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

C13H15IN2O — CID 113297515

IUPAC1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2ccc(I)o2)c1
InChIInChI=1S/C13H15IN2O/c1-16(2)11-5-3-4-10(8-11)15-9-12-6-7-13(14)17-12/h3-8,15H,9H2,1-2H3
InChIKeyJHLPWUMXGDGFCW-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.56
Rot. Bonds4

About 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 113297515) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID113297515
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2ccc(I)o2)c1
InChIInChI=1S/C13H15IN2O/c1-16(2)11-5-3-4-10(8-11)15-9-12-6-7-13(14)17-12/h3-8,15H,9H2,1-2H3
InChIKeyJHLPWUMXGDGFCW-UHFFFAOYSA-N
XLogP3.56
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.56
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 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 113297515) is 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(NCc2ccc(I)o2)c1.
What is the InChIKey of 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is JHLPWUMXGDGFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-16(2)11-5-3-4-10(8-11)15-9-12-6-7-13(14)17-12/h3-8,15H,9H2,1-2H3.
What are the key properties of 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 342.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-iodofuran-2-yl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 113297515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).