2-(aminomethyl)-3-ethyl-4-methylhexanoic acid

C10H21NO2 — CID 87760258

IUPAC2-(aminomethyl)-3-ethyl-4-methylhexanoic acid
SMILESCCC(C)C(CC)C(CN)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-7(3)8(5-2)9(6-11)10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13)
InChIKeySYFLCNVKQNVNMK-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.72
Rot. Bonds6

About 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid

2-(aminomethyl)-3-ethyl-4-methylhexanoic acid (PubChem CID 87760258) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-ethyl-4-methylhexanoic acid
PubChem CID87760258
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name2-(aminomethyl)-3-ethyl-4-methylhexanoic acid
SMILESCCC(C)C(CC)C(CN)C(=O)O
InChIInChI=1S/C10H21NO2/c1-4-7(3)8(5-2)9(6-11)10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13)
InChIKeySYFLCNVKQNVNMK-UHFFFAOYSA-N
XLogP1.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid (CID 87760258) is 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid is CCC(C)C(CC)C(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid?
The InChIKey is SYFLCNVKQNVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-4-7(3)8(5-2)9(6-11)10(12)13/h7-9H,4-6,11H2,1-3H3,(H,12,13).
What are the key properties of 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid?
2-(aminomethyl)-3-ethyl-4-methylhexanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-ethyl-4-methylhexanoic acid is sourced from PubChem (CID 87760258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).