1-N-iodo-2-methylbenzene-1,4-diamine

C7H9IN2 — CID 163574989

IUPAC1-N-iodo-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1NI
InChIInChI=1S/C7H9IN2/c1-5-4-6(9)2-3-7(5)10-8/h2-4,10H,9H2,1H3
InChIKeyGCRRYVDZCYKWHO-UHFFFAOYSA-N
MW248.07 g/mol
LogP2.34
Rot. Bonds1

About 1-N-iodo-2-methylbenzene-1,4-diamine

1-N-iodo-2-methylbenzene-1,4-diamine (PubChem CID 163574989) has the molecular formula C7H9IN2 and a molecular weight of 248.07 g/mol. Its IUPAC name is 1-N-iodo-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-iodo-2-methylbenzene-1,4-diamine
PubChem CID163574989
Molecular FormulaC7H9IN2
Molecular Weight248.07 g/mol
Exact Mass247.98
IUPAC Name1-N-iodo-2-methylbenzene-1,4-diamine
SMILESCc1cc(N)ccc1NI
InChIInChI=1S/C7H9IN2/c1-5-4-6(9)2-3-7(5)10-8/h2-4,10H,9H2,1H3
InChIKeyGCRRYVDZCYKWHO-UHFFFAOYSA-N
XLogP2.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-iodo-2-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-fluoro-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43165593
2-methylbenzene-1,4-diamine;sulfane
CID 174900310
1-N-(3-ethylpentan-3-yl)-2-methylbenzene-1,4-diamine
CID 65039825
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
CID 69433542
1-N-(3-iodo-2-methylphenyl)-2-methylbenzene-1,4-diamine
CID 114256964
1-N-(4-chloro-2-iodophenyl)-2-methylbenzene-1,4-diamine
CID 107634251
2-(4-amino-2-methylanilino)ethanol;hydrate
CID 70505046
N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
N-(4-amino-2-methylphenyl)propanamide
CID 839309
2-methyl-1-N-(3-methylphenyl)benzene-1,4-diamine
CID 43165599
2-methyl-1-N-(1-thiophen-2-ylethyl)benzene-1,4-diamine
CID 43534379
1-N-[4-(dimethylamino)phenyl]-2-methylbenzene-1,4-diamine
CID 43616859

Frequently Asked Questions

What is the IUPAC name of 1-N-iodo-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-iodo-2-methylbenzene-1,4-diamine (CID 163574989) is 1-N-iodo-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-iodo-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-iodo-2-methylbenzene-1,4-diamine is Cc1cc(N)ccc1NI.
What is the InChIKey of 1-N-iodo-2-methylbenzene-1,4-diamine?
The InChIKey is GCRRYVDZCYKWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2/c1-5-4-6(9)2-3-7(5)10-8/h2-4,10H,9H2,1H3.
What are the key properties of 1-N-iodo-2-methylbenzene-1,4-diamine?
1-N-iodo-2-methylbenzene-1,4-diamine has a molecular weight of 248.07 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-iodo-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 163574989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).