3-(aminomethyl)-5-methylhexanoic acid

C8H17NO2 — CID 4715169

IUPAC3-(aminomethyl)-5-methylhexanoic acid
SMILESCC(C)CC(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyAYXYPKUFHZROOJ-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.08
Rot. Bonds5

About 3-(aminomethyl)-5-methylhexanoic acid

3-(aminomethyl)-5-methylhexanoic acid (PubChem CID 4715169) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-methylhexanoic acid
PubChem CID4715169
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-(aminomethyl)-5-methylhexanoic acid
SMILESCC(C)CC(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
InChIKeyAYXYPKUFHZROOJ-UHFFFAOYSA-N
XLogP1.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(aminomethyl)-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
(3S)-3-(aminomethyl)-5-cyclopropylhexanoic acid
CID 57287569
(Z)-3-(aminomethyl)-5-methyloct-6-enoic acid
CID 87482642
3-(2-methylpropyl)hexanedioic acid
CID 141433845
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methylhexanoic acid?
The IUPAC name of 3-(aminomethyl)-5-methylhexanoic acid (CID 4715169) is 3-(aminomethyl)-5-methylhexanoic acid.
What is the SMILES notation for 3-(aminomethyl)-5-methylhexanoic acid?
The canonical SMILES for 3-(aminomethyl)-5-methylhexanoic acid is CC(C)CC(CN)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-5-methylhexanoic acid?
The InChIKey is AYXYPKUFHZROOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-5-methylhexanoic acid?
3-(aminomethyl)-5-methylhexanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methylhexanoic acid is sourced from PubChem (CID 4715169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).