methyl 3-(aminomethyl)-5-methylhexanoate

C9H19NO2 — CID 65494768

IUPACmethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3
InChIKeyJDFPGFRTUSUWNI-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.17
Rot. Bonds5

About methyl 3-(aminomethyl)-5-methylhexanoate

methyl 3-(aminomethyl)-5-methylhexanoate (PubChem CID 65494768) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-5-methylhexanoate
PubChem CID65494768
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namemethyl 3-(aminomethyl)-5-methylhexanoate
SMILESCOC(=O)CC(CN)CC(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3
InChIKeyJDFPGFRTUSUWNI-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of methyl 3-(aminomethyl)-5-methylhexanoate (CID 65494768) is methyl 3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for methyl 3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for methyl 3-(aminomethyl)-5-methylhexanoate is COC(=O)CC(CN)CC(C)C.
What is the InChIKey of methyl 3-(aminomethyl)-5-methylhexanoate?
The InChIKey is JDFPGFRTUSUWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3.
What are the key properties of methyl 3-(aminomethyl)-5-methylhexanoate?
methyl 3-(aminomethyl)-5-methylhexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 65494768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).