1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine

C13H13IN2O — CID 154558823

IUPAC1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
SMILESCOc1cc(Nc2ccccc2)ccc1NI
InChIInChI=1S/C13H13IN2O/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10/h2-9,15-16H,1H3
InChIKeyKBXGKBCOTLURGD-UHFFFAOYSA-N
MW340.16 g/mol
LogP4.20
Rot. Bonds4

About 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine

1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine (PubChem CID 154558823) has the molecular formula C13H13IN2O and a molecular weight of 340.16 g/mol. Its IUPAC name is 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
PubChem CID154558823
Molecular FormulaC13H13IN2O
Molecular Weight340.16 g/mol
Exact Mass340.01
IUPAC Name1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
SMILESCOc1cc(Nc2ccccc2)ccc1NI
InChIInChI=1S/C13H13IN2O/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10/h2-9,15-16H,1H3
InChIKeyKBXGKBCOTLURGD-UHFFFAOYSA-N
XLogP4.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine (CID 154558823) is 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine is COc1cc(Nc2ccccc2)ccc1NI.
What is the InChIKey of 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine?
The InChIKey is KBXGKBCOTLURGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O/c1-17-13-9-11(7-8-12(13)16-14)15-10-5-3-2-4-6-10/h2-9,15-16H,1H3.
What are the key properties of 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine?
1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine has a molecular weight of 340.16 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 154558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).