13-(hexylamino)tridecanoic acid

C19H39NO2 — CID 21488721

IUPAC13-(hexylamino)tridecanoic acid
SMILESCCCCCCNCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H39NO2/c1-2-3-4-14-17-20-18-15-12-10-8-6-5-7-9-11-13-16-19(21)22/h20H,2-18H2,1H3,(H,21,22)
InChIKeyOSYKNCAITVPCGU-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.53
Rot. Bonds18

About 13-(hexylamino)tridecanoic acid

13-(hexylamino)tridecanoic acid (PubChem CID 21488721) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 13-(hexylamino)tridecanoic acid.

Molecular Properties

Compound Name13-(hexylamino)tridecanoic acid
PubChem CID21488721
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name13-(hexylamino)tridecanoic acid
SMILESCCCCCCNCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H39NO2/c1-2-3-4-14-17-20-18-15-12-10-8-6-5-7-9-11-13-16-19(21)22/h20H,2-18H2,1H3,(H,21,22)
InChIKeyOSYKNCAITVPCGU-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.53
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

6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
N-butylbutan-1-amine;octanoic acid
CID 53326963
N-butylbutan-1-amine;decanedioic acid
CID 159923840
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235
5-(butylamino)pentanoic acid;silver
CID 174567660
azane;3-(dodecylamino)propanoic acid
CID 174643455

Frequently Asked Questions

What is the IUPAC name of 13-(hexylamino)tridecanoic acid?
The IUPAC name of 13-(hexylamino)tridecanoic acid (CID 21488721) is 13-(hexylamino)tridecanoic acid.
What is the SMILES notation for 13-(hexylamino)tridecanoic acid?
The canonical SMILES for 13-(hexylamino)tridecanoic acid is CCCCCCNCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-(hexylamino)tridecanoic acid?
The InChIKey is OSYKNCAITVPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-2-3-4-14-17-20-18-15-12-10-8-6-5-7-9-11-13-16-19(21)22/h20H,2-18H2,1H3,(H,21,22).
What are the key properties of 13-(hexylamino)tridecanoic acid?
13-(hexylamino)tridecanoic acid has a molecular weight of 313.53 g/mol, XLogP of 5.53, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(hexylamino)tridecanoic acid is sourced from PubChem (CID 21488721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).