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

C15H17IN2 — CID 66065655

IUPAC4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CN(C)c2ccc(I)cc2N)cc1
InChIInChI=1S/C15H17IN2/c1-11-3-5-12(6-4-11)10-18(2)15-8-7-13(16)9-14(15)17/h3-9H,10,17H2,1-2H3
InChIKeyKJSZZZOVNMTIJQ-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.82
Rot. Bonds3

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

4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (PubChem CID 66065655) has the molecular formula C15H17IN2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
PubChem CID66065655
Molecular FormulaC15H17IN2
Molecular Weight352.22 g/mol
Exact Mass352.04
IUPAC Name4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
SMILESCc1ccc(CN(C)c2ccc(I)cc2N)cc1
InChIInChI=1S/C15H17IN2/c1-11-3-5-12(6-4-11)10-18(2)15-8-7-13(16)9-14(15)17/h3-9H,10,17H2,1-2H3
InChIKeyKJSZZZOVNMTIJQ-UHFFFAOYSA-N
XLogP3.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine (CID 66065655) is 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is Cc1ccc(CN(C)c2ccc(I)cc2N)cc1.
What is the InChIKey of 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is KJSZZZOVNMTIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2/c1-11-3-5-12(6-4-11)10-18(2)15-8-7-13(16)9-14(15)17/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine?
4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 352.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 66065655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).