2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid

C13H15NO2 — CID 103230587

IUPAC2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
SMILESC#CCNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-8-14-9-11-4-6-12(7-5-11)10(2)13(15)16/h1,4-7,10,14H,8-9H2,2H3,(H,15,16)
InChIKeyHIFLKHJHQXKOEF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.60
Rot. Bonds5

About 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid

2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid (PubChem CID 103230587) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
PubChem CID103230587
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
SMILESC#CCNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-8-14-9-11-4-6-12(7-5-11)10(2)13(15)16/h1,4-7,10,14H,8-9H2,2H3,(H,15,16)
InChIKeyHIFLKHJHQXKOEF-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]phenyl]propanoic acid
CID 106382338
N-[[4-(dimethoxymethyl)phenyl]methyl]prop-2-yn-1-amine
CID 118266829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid (CID 103230587) is 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid is C#CCNCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid?
The InChIKey is HIFLKHJHQXKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-8-14-9-11-4-6-12(7-5-11)10(2)13(15)16/h1,4-7,10,14H,8-9H2,2H3,(H,15,16).
What are the key properties of 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid?
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103230587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).