3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide

C₁₅H₂₃ClN₂O₂ — CID 168637118

About 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide

3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 168637118) has the molecular formula C₁₅H₂₃ClN₂O₂ and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
• PubChem CID: 168637118
• Molecular Formula: C₁₅H₂₃ClN₂O₂
• Molecular Weight: 298.81 g/mol
• Exact Mass: 298.14
• IUPAC Name: 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(C(=O)NCC(C)C)cc1NCC(O)CCl
• InChI: InChI=1S/C15H23ClN2O2/c1-10(2)8-18-15(20)12-5-4-11(3)14(6-12)17-9-13(19)7-16/h4-6,10,13,17,19H,7-9H2,1-3H3,(H,18,20)
• InChIKey: CJJKTRLKWHMGQY-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.81
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide?

The IUPAC name of 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide (CID 168637118) is 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide is Cc1ccc(C(=O)NCC(C)C)cc1NCC(O)CCl.

What is the InChIKey of 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide?

The InChIKey is CJJKTRLKWHMGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-10(2)8-18-15(20)12-5-4-11(3)14(6-12)17-9-13(19)7-16/h4-6,10,13,17,19H,7-9H2,1-3H3,(H,18,20).

What are the key properties of 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide?

3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 298.81 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 168637118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168637118 — identifiers, structure, computed properties (public domain)

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