3-(aminomethyl)-5-ethylheptanoic acid

C10H21NO2 — CID 11390456

IUPAC3-(aminomethyl)-5-ethylheptanoic acid
SMILESCCC(CC)CC(CN)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-8(4-2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeyYGEARDJSZALSKR-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.86
Rot. Bonds7

About 3-(aminomethyl)-5-ethylheptanoic acid

3-(aminomethyl)-5-ethylheptanoic acid (PubChem CID 11390456) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-(aminomethyl)-5-ethylheptanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-ethylheptanoic acid
PubChem CID11390456
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-(aminomethyl)-5-ethylheptanoic acid
SMILESCCC(CC)CC(CN)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-8(4-2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)
InChIKeyYGEARDJSZALSKR-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-ethylheptanoic acid?
The IUPAC name of 3-(aminomethyl)-5-ethylheptanoic acid (CID 11390456) is 3-(aminomethyl)-5-ethylheptanoic acid.
What is the SMILES notation for 3-(aminomethyl)-5-ethylheptanoic acid?
The canonical SMILES for 3-(aminomethyl)-5-ethylheptanoic acid is CCC(CC)CC(CN)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-5-ethylheptanoic acid?
The InChIKey is YGEARDJSZALSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-8(4-2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13).
What are the key properties of 3-(aminomethyl)-5-ethylheptanoic acid?
3-(aminomethyl)-5-ethylheptanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-ethylheptanoic acid is sourced from PubChem (CID 11390456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).