3-(aminomethyl)-4-ethylhexanoic acid

C9H19NO2 — CID 11195163

IUPAC3-(aminomethyl)-4-ethylhexanoic acid
SMILESCCC(CC)C(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-7(4-2)8(6-10)5-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyJRRNOELTZJEXBR-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.47
Rot. Bonds6

About 3-(aminomethyl)-4-ethylhexanoic acid

3-(aminomethyl)-4-ethylhexanoic acid (PubChem CID 11195163) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4-ethylhexanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-ethylhexanoic acid
PubChem CID11195163
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-(aminomethyl)-4-ethylhexanoic acid
SMILESCCC(CC)C(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-7(4-2)8(6-10)5-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyJRRNOELTZJEXBR-UHFFFAOYSA-N
XLogP1.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-ethylhexanoic acid?
The IUPAC name of 3-(aminomethyl)-4-ethylhexanoic acid (CID 11195163) is 3-(aminomethyl)-4-ethylhexanoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-ethylhexanoic acid?
The canonical SMILES for 3-(aminomethyl)-4-ethylhexanoic acid is CCC(CC)C(CN)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-4-ethylhexanoic acid?
The InChIKey is JRRNOELTZJEXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-7(4-2)8(6-10)5-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of 3-(aminomethyl)-4-ethylhexanoic acid?
3-(aminomethyl)-4-ethylhexanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-ethylhexanoic acid is sourced from PubChem (CID 11195163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).