2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid

C15H19NO2 — CID 103266589

IUPAC2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
SMILESCC#CCCNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-10-16-11-13-6-8-14(9-7-13)12(2)15(17)18/h6-9,12,16H,5,10-11H2,1-2H3,(H,17,18)
InChIKeyGLWZFZKEWJKMJV-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid

2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid (PubChem CID 103266589) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
PubChem CID103266589
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
SMILESCC#CCCNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C15H19NO2/c1-3-4-5-10-16-11-13-6-8-14(9-7-13)12(2)15(17)18/h6-9,12,16H,5,10-11H2,1-2H3,(H,17,18)
InChIKeyGLWZFZKEWJKMJV-UHFFFAOYSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.38
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-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
4-[(pent-3-ynylamino)methyl]benzamide
CID 116642949
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106105581
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid (CID 103266589) is 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid is CC#CCCNCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid?
The InChIKey is GLWZFZKEWJKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-4-5-10-16-11-13-6-8-14(9-7-13)12(2)15(17)18/h6-9,12,16H,5,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid?
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103266589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).