Tert-butyl 2-(aminomethyl)-5-methyloctanoate

C₁₄H₂₉NO₂ — CID 154249144

About Tert-butyl 2-(aminomethyl)-5-methyloctanoate

Tert-butyl 2-(aminomethyl)-5-methyloctanoate (PubChem CID 154249144) has the molecular formula C₁₄H₂₉NO₂ and a molecular weight of 243.39 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-5-methyloctanoate.

Molecular Properties

• Compound Name: Tert-butyl 2-(aminomethyl)-5-methyloctanoate
• PubChem CID: 154249144
• Molecular Formula: C₁₄H₂₉NO₂
• Molecular Weight: 243.39 g/mol
• Exact Mass: 243.22
• IUPAC Name: tert-butyl 2-(aminomethyl)-5-methyloctanoate
• SMILES: CCCC(C)CCC(CN)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H29NO2/c1-6-7-11(2)8-9-12(10-15)13(16)17-14(3,4)5/h11-12H,6-10,15H2,1-5H3
• InChIKey: HMUYZEOSONLRNF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	243.39
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-(aminomethyl)-5-methyloctanoate?

The IUPAC name of Tert-butyl 2-(aminomethyl)-5-methyloctanoate (CID 154249144) is tert-butyl 2-(aminomethyl)-5-methyloctanoate.

What is the SMILES notation for Tert-butyl 2-(aminomethyl)-5-methyloctanoate?

The canonical SMILES for Tert-butyl 2-(aminomethyl)-5-methyloctanoate is CCCC(C)CCC(CN)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 2-(aminomethyl)-5-methyloctanoate?

The InChIKey is HMUYZEOSONLRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-7-11(2)8-9-12(10-15)13(16)17-14(3,4)5/h11-12H,6-10,15H2,1-5H3.

What are the key properties of Tert-butyl 2-(aminomethyl)-5-methyloctanoate?

Tert-butyl 2-(aminomethyl)-5-methyloctanoate has a molecular weight of 243.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-(aminomethyl)-5-methyloctanoate is sourced from PubChem (CID 154249144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154249144 — identifiers, structure, computed properties (public domain)

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