2-[(pent-4-ynylamino)methyl]benzoic acid

C13H15NO2 — CID 106222657

IUPAC2-[(pent-4-ynylamino)methyl]benzoic acid
SMILESC#CCCCNCc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(15)16/h1,4-5,7-8,14H,3,6,9-10H2,(H,15,16)
InChIKeyXABGXRYXHGNHEE-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.89
Rot. Bonds6

About 2-[(pent-4-ynylamino)methyl]benzoic acid

2-[(pent-4-ynylamino)methyl]benzoic acid (PubChem CID 106222657) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(pent-4-ynylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(pent-4-ynylamino)methyl]benzoic acid
PubChem CID106222657
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-[(pent-4-ynylamino)methyl]benzoic acid
SMILESC#CCCCNCc1ccccc1C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(15)16/h1,4-5,7-8,14H,3,6,9-10H2,(H,15,16)
InChIKeyXABGXRYXHGNHEE-UHFFFAOYSA-N
XLogP1.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103245961
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 17212317
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
2-(pent-4-ynylamino)-N-phenylacetamide
CID 106221583
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701806
N-[(2-prop-2-enoxyphenyl)methyl]pent-4-yn-1-amine
CID 103701789
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-4-ynylamino)methyl]benzoic acid?
The IUPAC name of 2-[(pent-4-ynylamino)methyl]benzoic acid (CID 106222657) is 2-[(pent-4-ynylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(pent-4-ynylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(pent-4-ynylamino)methyl]benzoic acid is C#CCCCNCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(pent-4-ynylamino)methyl]benzoic acid?
The InChIKey is XABGXRYXHGNHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-6-9-14-10-11-7-4-5-8-12(11)13(15)16/h1,4-5,7-8,14H,3,6,9-10H2,(H,15,16).
What are the key properties of 2-[(pent-4-ynylamino)methyl]benzoic acid?
2-[(pent-4-ynylamino)methyl]benzoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-4-ynylamino)methyl]benzoic acid is sourced from PubChem (CID 106222657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).