3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid

C13H15N3O2 — CID 43466403

IUPAC3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)5-6-14-9-11-1-3-12(4-2-11)16-8-7-15-10-16/h1-4,7-8,10,14H,5-6,9H2,(H,17,18)
InChIKeyBDDDUYPZLLIMIX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.44
Rot. Bonds6

About 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid

3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid (PubChem CID 43466403) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
PubChem CID43466403
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H15N3O2/c17-13(18)5-6-14-9-11-1-3-12(4-2-11)16-8-7-15-10-16/h1-4,7-8,10,14H,5-6,9H2,(H,17,18)
InChIKeyBDDDUYPZLLIMIX-UHFFFAOYSA-N
XLogP1.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]propan-1-amine
CID 43213832
N-[2-[(4-imidazol-1-ylphenyl)methylamino]ethyl]-2-methylpropanamide;hydrochloride
CID 47008281
2-[2-[(4-imidazol-1-ylphenyl)methylamino]ethoxy]acetamide
CID 106235358
N-[(4-imidazol-1-ylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632439
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
2-[(4-imidazol-1-ylphenyl)methylamino]-N-propylacetamide
CID 43221383
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
N-[(4-imidazol-1-ylphenyl)methyl]-3-methylbutan-1-amine
CID 43220439
N-[(4-imidazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 43220295
N-[(4-imidazol-1-ylphenyl)methyl]octan-1-amine
CID 78911236
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
1-[(4-imidazol-1-ylphenyl)methylamino]-4-methylpentan-3-ol
CID 111468204

Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid (CID 43466403) is 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid is O=C(O)CCNCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid?
The InChIKey is BDDDUYPZLLIMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)5-6-14-9-11-1-3-12(4-2-11)16-8-7-15-10-16/h1-4,7-8,10,14H,5-6,9H2,(H,17,18).
What are the key properties of 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid?
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43466403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).