Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate

C₁₇H₂₆N₂O₂ — CID 104824398

About Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate

Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate (PubChem CID 104824398) has the molecular formula C₁₇H₂₆N₂O₂ and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
• PubChem CID: 104824398
• Molecular Formula: C₁₇H₂₆N₂O₂
• Molecular Weight: 290.41 g/mol
• Exact Mass: 290.20
• IUPAC Name: methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
• SMILES: COC(=O)c1c(N)cccc1CN(C)C1CCCCCC1
• InChI: InChI=1S/C17H26N2O2/c1-19(14-9-5-3-4-6-10-14)12-13-8-7-11-15(18)16(13)17(20)21-2/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3
• InChIKey: KELWRFUSHKTJML-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.41
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?

The IUPAC name of Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate (CID 104824398) is methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate.

What is the SMILES notation for Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?

The canonical SMILES for Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(C)C1CCCCCC1.

What is the InChIKey of Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?

The InChIKey is KELWRFUSHKTJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-19(14-9-5-3-4-6-10-14)12-13-8-7-11-15(18)16(13)17(20)21-2/h7-8,11,14H,3-6,9-10,12,18H2,1-2H3.

What are the key properties of Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate?

Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 104824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104824398 — identifiers, structure, computed properties (public domain)

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