4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid

C13H16N4O2 — CID 82784816

IUPAC4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCCCn1ccnc1
InChIInChI=1S/C13H16N4O2/c14-11-3-2-10(13(18)19)8-12(11)16-4-1-6-17-7-5-15-9-17/h2-3,5,7-9,16H,1,4,6,14H2,(H,18,19)
InChIKeyGSVCDVJGTVPNLD-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.67
Rot. Bonds6

About 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid

4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid (PubChem CID 82784816) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
PubChem CID82784816
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCCCn1ccnc1
InChIInChI=1S/C13H16N4O2/c14-11-3-2-10(13(18)19)8-12(11)16-4-1-6-17-7-5-15-9-17/h2-3,5,7-9,16H,1,4,6,14H2,(H,18,19)
InChIKeyGSVCDVJGTVPNLD-UHFFFAOYSA-N
XLogP1.67
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-imidazol-1-ylpropylamino)-N,N-dimethylbenzamide
CID 82992923
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
5-(3-imidazol-1-ylpropylamino)pyridine-3-carboxylic acid
CID 82535210
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
4-N-(3-imidazol-1-ylpropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 28994097
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
CID 63118963
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747604
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid?
The IUPAC name of 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid (CID 82784816) is 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid is Nc1ccc(C(=O)O)cc1NCCCn1ccnc1.
What is the InChIKey of 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid?
The InChIKey is GSVCDVJGTVPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-11-3-2-10(13(18)19)8-12(11)16-4-1-6-17-7-5-15-9-17/h2-3,5,7-9,16H,1,4,6,14H2,(H,18,19).
What are the key properties of 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid?
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid is sourced from PubChem (CID 82784816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).