2-[octyl(prop-2-ynyl)amino]acetic acid

C13H23NO2 — CID 79283704

IUPAC2-[octyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CCCCCCCC)CC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-5-6-7-8-9-11-14(10-4-2)12-13(15)16/h2H,3,5-12H2,1H3,(H,15,16)
InChIKeyUYZNGADTCLMORY-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds10

About 2-[octyl(prop-2-ynyl)amino]acetic acid

2-[octyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79283704) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[octyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[octyl(prop-2-ynyl)amino]acetic acid
PubChem CID79283704
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[octyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CCCCCCCC)CC(=O)O
InChIInChI=1S/C13H23NO2/c1-3-5-6-7-8-9-11-14(10-4-2)12-13(15)16/h2H,3,5-12H2,1H3,(H,15,16)
InChIKeyUYZNGADTCLMORY-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[propyl(undecyl)amino]acetic acid
CID 146831092
2-[di(pentadecyl)amino]acetic acid
CID 101313622
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
CID 79283378
3-[carboxymethyl(prop-2-ynyl)amino]propanoic acid
CID 82330647
2-[pent-4-enyl(prop-2-ynyl)amino]acetic acid
CID 79274046
2-[5-hydroxypentyl(propyl)amino]acetic acid
CID 62228100
2-[decyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266101
acetic acid;N,N-didodecyldodecan-1-amine
CID 173289762
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
3-(dioctadecylamino)propanoic acid
CID 101313756

Frequently Asked Questions

What is the IUPAC name of 2-[octyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[octyl(prop-2-ynyl)amino]acetic acid (CID 79283704) is 2-[octyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[octyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[octyl(prop-2-ynyl)amino]acetic acid is C#CCN(CCCCCCCC)CC(=O)O.
What is the InChIKey of 2-[octyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is UYZNGADTCLMORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-5-6-7-8-9-11-14(10-4-2)12-13(15)16/h2H,3,5-12H2,1H3,(H,15,16).
What are the key properties of 2-[octyl(prop-2-ynyl)amino]acetic acid?
2-[octyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79283704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).