4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

C13H15N3O2 — CID 62230868

IUPAC4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-10(8-16-7-6-14-9-16)15-12-4-2-11(3-5-12)13(17)18/h2-7,9-10,15H,8H2,1H3,(H,17,18)
InChIKeyGQGXEMQKRINTNZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.08
Rot. Bonds5

About 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid

4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 62230868) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
PubChem CID62230868
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cn1ccnc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15N3O2/c1-10(8-16-7-6-14-9-16)15-12-4-2-11(3-5-12)13(17)18/h2-7,9-10,15H,8H2,1H3,(H,17,18)
InChIKeyGQGXEMQKRINTNZ-UHFFFAOYSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 63185406
2-(1-imidazol-1-ylpropan-2-ylamino)-6-methylpyridine-4-carboxylic acid
CID 113378590
4-benzamido-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 94159344
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
5-N-(1-imidazol-1-ylpropan-2-yl)pyridine-2,5-diamine
CID 61479602
2-amino-3-fluoro-6-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 83214859
2-anilino-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 60861260
2,3,4,5,6-pentafluoro-N-(1-imidazol-1-ylpropan-2-yl)aniline
CID 61482768
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43792002
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752
5-(1-imidazol-1-ylpropan-2-ylamino)pyridine-2-carbonitrile
CID 113320580

Frequently Asked Questions

What is the IUPAC name of 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid (CID 62230868) is 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is CC(Cn1ccnc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is GQGXEMQKRINTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(8-16-7-6-14-9-16)15-12-4-2-11(3-5-12)13(17)18/h2-7,9-10,15H,8H2,1H3,(H,17,18).
What are the key properties of 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid?
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 62230868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).