5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline

C17H20IN3 — CID 66064668

IUPAC5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline
SMILESCc1cccc(N2CCN(c3ccc(I)cc3N)CC2)c1
InChIInChI=1S/C17H20IN3/c1-13-3-2-4-15(11-13)20-7-9-21(10-8-20)17-6-5-14(18)12-16(17)19/h2-6,11-12H,7-10,19H2,1H3
InChIKeyKBHDWXFVCZTBSE-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.51
Rot. Bonds2

About 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline

5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline (PubChem CID 66064668) has the molecular formula C17H20IN3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline
PubChem CID66064668
Molecular FormulaC17H20IN3
Molecular Weight393.27 g/mol
Exact Mass393.07
IUPAC Name5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline
SMILESCc1cccc(N2CCN(c3ccc(I)cc3N)CC2)c1
InChIInChI=1S/C17H20IN3/c1-13-3-2-4-15(11-13)20-7-9-21(10-8-20)17-6-5-14(18)12-16(17)19/h2-6,11-12H,7-10,19H2,1H3
InChIKeyKBHDWXFVCZTBSE-UHFFFAOYSA-N
XLogP3.51
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline 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

2-fluoro-6-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 60783032
5-iodo-2-[4-(2-methylpropyl)piperazin-1-yl]aniline
CID 66080908
5-iodo-2-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505066
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyridin-3-amine
CID 71683732
6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-2,3-diamine
CID 79827724
2-(4-cyclopentylpiperazin-1-yl)-5-iodoaniline
CID 66079918
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
1-(3-methylphenyl)piperidine;propane
CID 143942273
(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline?
The IUPAC name of 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline (CID 66064668) is 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline.
What is the SMILES notation for 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline?
The canonical SMILES for 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline is Cc1cccc(N2CCN(c3ccc(I)cc3N)CC2)c1.
What is the InChIKey of 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline?
The InChIKey is KBHDWXFVCZTBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3/c1-13-3-2-4-15(11-13)20-7-9-21(10-8-20)17-6-5-14(18)12-16(17)19/h2-6,11-12H,7-10,19H2,1H3.
What are the key properties of 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline?
5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline has a molecular weight of 393.27 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[4-(3-methylphenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 66064668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).