ethyl 2-(aminomethyl)hexanoate

C9H19NO2 — CID 55250485

IUPACethyl 2-(aminomethyl)hexanoate
SMILESCCCCC(CN)C(=O)OCC
InChIInChI=1S/C9H19NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyWAOJEHBDRPGNNT-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds6

About ethyl 2-(aminomethyl)hexanoate

ethyl 2-(aminomethyl)hexanoate (PubChem CID 55250485) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)hexanoate
PubChem CID55250485
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 2-(aminomethyl)hexanoate
SMILESCCCCC(CN)C(=O)OCC
InChIInChI=1S/C9H19NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h8H,3-7,10H2,1-2H3
InChIKeyWAOJEHBDRPGNNT-UHFFFAOYSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)hexanoate?
The IUPAC name of ethyl 2-(aminomethyl)hexanoate (CID 55250485) is ethyl 2-(aminomethyl)hexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)hexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)hexanoate is CCCCC(CN)C(=O)OCC.
What is the InChIKey of ethyl 2-(aminomethyl)hexanoate?
The InChIKey is WAOJEHBDRPGNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-5-6-8(7-10)9(11)12-4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)hexanoate?
ethyl 2-(aminomethyl)hexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)hexanoate is sourced from PubChem (CID 55250485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).