ethyl 3-amino-3-methylhexanoate

C9H19NO2 — CID 79006362

IUPACethyl 3-amino-3-methylhexanoate
SMILESCCCC(C)(N)CC(=O)OCC
InChIInChI=1S/C9H19NO2/c1-4-6-9(3,10)7-8(11)12-5-2/h4-7,10H2,1-3H3
InChIKeyVXUSSDJNELABBX-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.46
Rot. Bonds5

About ethyl 3-amino-3-methylhexanoate

ethyl 3-amino-3-methylhexanoate (PubChem CID 79006362) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is ethyl 3-amino-3-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-methylhexanoate
PubChem CID79006362
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nameethyl 3-amino-3-methylhexanoate
SMILESCCCC(C)(N)CC(=O)OCC
InChIInChI=1S/C9H19NO2/c1-4-6-9(3,10)7-8(11)12-5-2/h4-7,10H2,1-3H3
InChIKeyVXUSSDJNELABBX-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-methylhexanoate?
The IUPAC name of ethyl 3-amino-3-methylhexanoate (CID 79006362) is ethyl 3-amino-3-methylhexanoate.
What is the SMILES notation for ethyl 3-amino-3-methylhexanoate?
The canonical SMILES for ethyl 3-amino-3-methylhexanoate is CCCC(C)(N)CC(=O)OCC.
What is the InChIKey of ethyl 3-amino-3-methylhexanoate?
The InChIKey is VXUSSDJNELABBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-6-9(3,10)7-8(11)12-5-2/h4-7,10H2,1-3H3.
What are the key properties of ethyl 3-amino-3-methylhexanoate?
ethyl 3-amino-3-methylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-methylhexanoate is sourced from PubChem (CID 79006362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).