4-N-iodo-1-N-methylbenzene-1,4-diamine

C7H9IN2 — CID 138623008

IUPAC4-N-iodo-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(NI)cc1
InChIInChI=1S/C7H9IN2/c1-9-6-2-4-7(10-8)5-3-6/h2-5,9-10H,1H3
InChIKeyKPSYOHQBMVSEFA-UHFFFAOYSA-N
MW248.07 g/mol
LogP2.49
Rot. Bonds2

About 4-N-iodo-1-N-methylbenzene-1,4-diamine

4-N-iodo-1-N-methylbenzene-1,4-diamine (PubChem CID 138623008) has the molecular formula C7H9IN2 and a molecular weight of 248.07 g/mol. Its IUPAC name is 4-N-iodo-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-iodo-1-N-methylbenzene-1,4-diamine
PubChem CID138623008
Molecular FormulaC7H9IN2
Molecular Weight248.07 g/mol
Exact Mass247.98
IUPAC Name4-N-iodo-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(NI)cc1
InChIInChI=1S/C7H9IN2/c1-9-6-2-4-7(10-8)5-3-6/h2-5,9-10H,1H3
InChIKeyKPSYOHQBMVSEFA-UHFFFAOYSA-N
XLogP2.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-iodo-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-iodo-1-N-methylbenzene-1,4-diamine (CID 138623008) is 4-N-iodo-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-iodo-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-iodo-1-N-methylbenzene-1,4-diamine is CNc1ccc(NI)cc1.
What is the InChIKey of 4-N-iodo-1-N-methylbenzene-1,4-diamine?
The InChIKey is KPSYOHQBMVSEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2/c1-9-6-2-4-7(10-8)5-3-6/h2-5,9-10H,1H3.
What are the key properties of 4-N-iodo-1-N-methylbenzene-1,4-diamine?
4-N-iodo-1-N-methylbenzene-1,4-diamine has a molecular weight of 248.07 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-iodo-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 138623008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).