4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine

C20H22ClN3 — CID 143057250

IUPAC4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine
SMILESNc1ccc(CC(c2ccc(Cl)cc2)N2C=CCCC=C2)cc1N
InChIInChI=1S/C20H22ClN3/c21-17-8-6-16(7-9-17)20(24-11-3-1-2-4-12-24)14-15-5-10-18(22)19(23)13-15/h3-13,20H,1-2,14,22-23H2
InChIKeyBRPABRDXUAZMRF-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.91
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine

4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine (PubChem CID 143057250) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine
PubChem CID143057250
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine
SMILESNc1ccc(CC(c2ccc(Cl)cc2)N2C=CCCC=C2)cc1N
InChIInChI=1S/C20H22ClN3/c21-17-8-6-16(7-9-17)20(24-11-3-1-2-4-12-24)14-15-5-10-18(22)19(23)13-15/h3-13,20H,1-2,14,22-23H2
InChIKeyBRPABRDXUAZMRF-UHFFFAOYSA-N
XLogP4.91
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]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-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine (CID 143057250) is 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine is Nc1ccc(CC(c2ccc(Cl)cc2)N2C=CCCC=C2)cc1N.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine?
The InChIKey is BRPABRDXUAZMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c21-17-8-6-16(7-9-17)20(24-11-3-1-2-4-12-24)14-15-5-10-18(22)19(23)13-15/h3-13,20H,1-2,14,22-23H2.
What are the key properties of 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine?
4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine has a molecular weight of 339.87 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-(4,5-dihydroazepin-1-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 143057250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).