4-[(pent-1-yn-3-ylamino)methyl]benzoic acid

C13H15NO2 — CID 106225116

IUPAC4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
SMILESC#CC(CC)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h1,5-8,12,14H,4,9H2,2H3,(H,15,16)
InChIKeyMMEHUVMIUQEYTH-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.89
Rot. Bonds5

About 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid

4-[(pent-1-yn-3-ylamino)methyl]benzoic acid (PubChem CID 106225116) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
PubChem CID106225116
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-[(pent-1-yn-3-ylamino)methyl]benzoic acid
SMILESC#CC(CC)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h1,5-8,12,14H,4,9H2,2H3,(H,15,16)
InChIKeyMMEHUVMIUQEYTH-UHFFFAOYSA-N
XLogP1.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
N-[(4-propoxyphenyl)methyl]pent-1-yn-3-amine
CID 106225407
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
3-[(pent-1-yn-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 106231848
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
2-[(pent-1-yn-3-ylamino)methyl]benzamide
CID 106229276
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698

Frequently Asked Questions

What is the IUPAC name of 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid (CID 106225116) is 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid is C#CC(CC)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid?
The InChIKey is MMEHUVMIUQEYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-12(4-2)14-9-10-5-7-11(8-6-10)13(15)16/h1,5-8,12,14H,4,9H2,2H3,(H,15,16).
What are the key properties of 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid?
4-[(pent-1-yn-3-ylamino)methyl]benzoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-1-yn-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 106225116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).