1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea

C₁₄H₁₄ClN₃O — CID 5122456

About 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea

1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea (PubChem CID 5122456) has the molecular formula C₁₄H₁₄ClN₃O and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
• PubChem CID: 5122456
• Molecular Formula: C₁₄H₁₄ClN₃O
• Molecular Weight: 275.74 g/mol
• Exact Mass: 275.08
• IUPAC Name: 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea
• SMILES: Nc1ccccc1CNC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C14H14ClN3O/c15-11-6-2-4-8-13(11)18-14(19)17-9-10-5-1-3-7-12(10)16/h1-8H,9,16H2,(H2,17,18,19)
• InChIKey: IDEKPYKTCHNQGR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 67.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.74
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea?

The IUPAC name of 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea (CID 5122456) is 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea.

What is the SMILES notation for 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea?

The canonical SMILES for 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea is Nc1ccccc1CNC(=O)Nc1ccccc1Cl.

What is the InChIKey of 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea?

The InChIKey is IDEKPYKTCHNQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-11-6-2-4-8-13(11)18-14(19)17-9-10-5-1-3-7-12(10)16/h1-8H,9,16H2,(H2,17,18,19).

What are the key properties of 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea?

1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea has a molecular weight of 275.74 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-aminophenyl)methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 5122456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5122456 — identifiers, structure, computed properties (public domain)

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