2-(pentylamino)octanoic acid

C13H27NO2 — CID 129188286

IUPAC2-(pentylamino)octanoic acid
SMILESCCCCCCC(NCCCCC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-7-8-10-12(13(15)16)14-11-9-6-4-2/h12,14H,3-11H2,1-2H3,(H,15,16)
InChIKeyHFSCUUGNWZSXME-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.19
Rot. Bonds11

About 2-(pentylamino)octanoic acid

2-(pentylamino)octanoic acid (PubChem CID 129188286) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-(pentylamino)octanoic acid.

Molecular Properties

Compound Name2-(pentylamino)octanoic acid
PubChem CID129188286
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-(pentylamino)octanoic acid
SMILESCCCCCCC(NCCCCC)C(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-7-8-10-12(13(15)16)14-11-9-6-4-2/h12,14H,3-11H2,1-2H3,(H,15,16)
InChIKeyHFSCUUGNWZSXME-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.19
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

2-(dodecylamino)hexanoic acid
CID 139637216
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(propylamino)tetradecanoic acid
CID 54527307
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
2-(6-methylheptylamino)hexanoic acid
CID 150739984
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
2-(dodecylamino)-6-isothiocyanatohexanoic acid
CID 169308286
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)octanoic acid?
The IUPAC name of 2-(pentylamino)octanoic acid (CID 129188286) is 2-(pentylamino)octanoic acid.
What is the SMILES notation for 2-(pentylamino)octanoic acid?
The canonical SMILES for 2-(pentylamino)octanoic acid is CCCCCCC(NCCCCC)C(=O)O.
What is the InChIKey of 2-(pentylamino)octanoic acid?
The InChIKey is HFSCUUGNWZSXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-7-8-10-12(13(15)16)14-11-9-6-4-2/h12,14H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-(pentylamino)octanoic acid?
2-(pentylamino)octanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)octanoic acid is sourced from PubChem (CID 129188286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).