ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate

C15H31NO3 — CID 106488335

IUPACethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
SMILESCCCC(CN)(CCOCCC(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO3/c1-5-8-15(12-16,14(17)19-6-2)9-11-18-10-7-13(3)4/h13H,5-12,16H2,1-4H3
InChIKeyVJZKVNLVAROSLP-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.75
Rot. Bonds11

About ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate

ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate (PubChem CID 106488335) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
PubChem CID106488335
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nameethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
SMILESCCCC(CN)(CCOCCC(C)C)C(=O)OCC
InChIInChI=1S/C15H31NO3/c1-5-8-15(12-16,14(17)19-6-2)9-11-18-10-7-13(3)4/h13H,5-12,16H2,1-4H3
InChIKeyVJZKVNLVAROSLP-UHFFFAOYSA-N
XLogP2.75
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate (CID 106488335) is ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate is CCCC(CN)(CCOCCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate?
The InChIKey is VJZKVNLVAROSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-5-8-15(12-16,14(17)19-6-2)9-11-18-10-7-13(3)4/h13H,5-12,16H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate?
ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate has a molecular weight of 273.42 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate is sourced from PubChem (CID 106488335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).