2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine

C13H14IN3 — CID 66094598

IUPAC2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1cccnc1CNc1ccc(N)cc1I
InChIInChI=1S/C13H14IN3/c1-9-3-2-6-16-13(9)8-17-12-5-4-10(15)7-11(12)14/h2-7,17H,8,15H2,1H3
InChIKeyOIMVXRAPQIVQSY-UHFFFAOYSA-N
MW339.18 g/mol
LogP3.19
Rot. Bonds3

About 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine

2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine (PubChem CID 66094598) has the molecular formula C13H14IN3 and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
PubChem CID66094598
Molecular FormulaC13H14IN3
Molecular Weight339.18 g/mol
Exact Mass339.02
IUPAC Name2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1cccnc1CNc1ccc(N)cc1I
InChIInChI=1S/C13H14IN3/c1-9-3-2-6-16-13(9)8-17-12-5-4-10(15)7-11(12)14/h2-7,17H,8,15H2,1H3
InChIKeyOIMVXRAPQIVQSY-UHFFFAOYSA-N
XLogP3.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine (CID 66094598) is 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine is Cc1cccnc1CNc1ccc(N)cc1I.
What is the InChIKey of 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
The InChIKey is OIMVXRAPQIVQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3/c1-9-3-2-6-16-13(9)8-17-12-5-4-10(15)7-11(12)14/h2-7,17H,8,15H2,1H3.
What are the key properties of 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine?
2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine has a molecular weight of 339.18 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 66094598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).