3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid

C13H15N3O2 — CID 24825507

IUPAC3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18)
InChIKeyGMKFPRLJWJWRBU-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.04
Rot. Bonds6

About 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid

3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid (PubChem CID 24825507) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
PubChem CID24825507
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18)
InChIKeyGMKFPRLJWJWRBU-UHFFFAOYSA-N
XLogP2.04
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid (CID 24825507) is 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ncc[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
The InChIKey is GMKFPRLJWJWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)6-3-10-1-4-11(5-2-10)16-9-12-14-7-8-15-12/h1-2,4-5,7-8,16H,3,6,9H2,(H,14,15)(H,17,18).
What are the key properties of 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid?
3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-imidazol-2-ylmethylamino)phenyl]propanoic acid is sourced from PubChem (CID 24825507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).