3-methyl-3-(propylamino)octanoic acid

C12H25NO2 — CID 80558615

IUPAC3-methyl-3-(propylamino)octanoic acid
SMILESCCCCCC(C)(CC(=O)O)NCCC
InChIInChI=1S/C12H25NO2/c1-4-6-7-8-12(3,10-11(14)15)13-9-5-2/h13H,4-10H2,1-3H3,(H,14,15)
InChIKeyFKLNYHKCHWWOBP-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.80
Rot. Bonds9

About 3-methyl-3-(propylamino)octanoic acid

3-methyl-3-(propylamino)octanoic acid (PubChem CID 80558615) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-methyl-3-(propylamino)octanoic acid.

Molecular Properties

Compound Name3-methyl-3-(propylamino)octanoic acid
PubChem CID80558615
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3-methyl-3-(propylamino)octanoic acid
SMILESCCCCCC(C)(CC(=O)O)NCCC
InChIInChI=1S/C12H25NO2/c1-4-6-7-8-12(3,10-11(14)15)13-9-5-2/h13H,4-10H2,1-3H3,(H,14,15)
InChIKeyFKLNYHKCHWWOBP-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(methylamino)octanoic acid
CID 80558530
3-methyl-3-(propylamino)butanoic acid
CID 65235823
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethylnonanoic acid
CID 5282685
methyl 3-(ethylamino)-3-methyldecanoate
CID 65234959
3,3-dihydroxyoctanoic acid
CID 142784803
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
2-methyl-6-octoxy-2-(propylamino)hexan-1-ol
CID 64811651
3-fluoro-3-pentyloctanoic acid
CID 177137952
(1-hydroxy-2-methylheptan-2-yl)carbamic acid
CID 122585217
[(2R)-1-hydroxy-2-methylheptan-2-yl]carbamic acid
CID 122585214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(propylamino)octanoic acid?
The IUPAC name of 3-methyl-3-(propylamino)octanoic acid (CID 80558615) is 3-methyl-3-(propylamino)octanoic acid.
What is the SMILES notation for 3-methyl-3-(propylamino)octanoic acid?
The canonical SMILES for 3-methyl-3-(propylamino)octanoic acid is CCCCCC(C)(CC(=O)O)NCCC.
What is the InChIKey of 3-methyl-3-(propylamino)octanoic acid?
The InChIKey is FKLNYHKCHWWOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-4-6-7-8-12(3,10-11(14)15)13-9-5-2/h13H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-3-(propylamino)octanoic acid?
3-methyl-3-(propylamino)octanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(propylamino)octanoic acid is sourced from PubChem (CID 80558615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).