3-(propylamino)octanoic acid

C11H23NO2 — CID 65236030

IUPAC3-(propylamino)octanoic acid
SMILESCCCCCC(CC(=O)O)NCCC
InChIInChI=1S/C11H23NO2/c1-3-5-6-7-10(9-11(13)14)12-8-4-2/h10,12H,3-9H2,1-2H3,(H,13,14)
InChIKeyMIBNFMPNSPKRQP-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.41
Rot. Bonds9

About 3-(propylamino)octanoic acid

3-(propylamino)octanoic acid (PubChem CID 65236030) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-(propylamino)octanoic acid.

Molecular Properties

Compound Name3-(propylamino)octanoic acid
PubChem CID65236030
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name3-(propylamino)octanoic acid
SMILESCCCCCC(CC(=O)O)NCCC
InChIInChI=1S/C11H23NO2/c1-3-5-6-7-10(9-11(13)14)12-8-4-2/h10,12H,3-9H2,1-2H3,(H,13,14)
InChIKeyMIBNFMPNSPKRQP-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.41
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

(3S)-3-acetamidononanoic acid
CID 2195186
2-methyl-N-propyltridec-1-en-4-amine
CID 105004090
4-(decylamino)dodecanoic acid
CID 19918566
3-(propylamino)dodecan-1-ol
CID 114078400
tetracosan-7-ylcarbamic acid
CID 174971308
2-(propylamino)tetradecanoic acid
CID 54527307
hexadecanoic acid;2-(2-hydroxyethylamino)icosan-1-ol
CID 90146184
N-propyldodec-1-yn-4-amine
CID 114977040
2-(heptadecan-3-ylamino)acetic acid
CID 19902938
3-heptylpentanedioic acid
CID 14574131
3-methyloctanoic acid
CID 5312327
3-hydroxyoctanoic acid
CID 159718411

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)octanoic acid?
The IUPAC name of 3-(propylamino)octanoic acid (CID 65236030) is 3-(propylamino)octanoic acid.
What is the SMILES notation for 3-(propylamino)octanoic acid?
The canonical SMILES for 3-(propylamino)octanoic acid is CCCCCC(CC(=O)O)NCCC.
What is the InChIKey of 3-(propylamino)octanoic acid?
The InChIKey is MIBNFMPNSPKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-3-5-6-7-10(9-11(13)14)12-8-4-2/h10,12H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-(propylamino)octanoic acid?
3-(propylamino)octanoic acid has a molecular weight of 201.31 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)octanoic acid is sourced from PubChem (CID 65236030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).