2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid

C14H18N4O2 — CID 115545705

IUPAC2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
SMILESNc1c(NCCCCn2ccnc2)cccc1C(=O)O
InChIInChI=1S/C14H18N4O2/c15-13-11(14(19)20)4-3-5-12(13)17-6-1-2-8-18-9-7-16-10-18/h3-5,7,9-10,17H,1-2,6,8,15H2,(H,19,20)
InChIKeyKJJOQMCFFRRAGQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.06
Rot. Bonds7

About 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid

2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid (PubChem CID 115545705) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
PubChem CID115545705
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
SMILESNc1c(NCCCCn2ccnc2)cccc1C(=O)O
InChIInChI=1S/C14H18N4O2/c15-13-11(14(19)20)4-3-5-12(13)17-6-1-2-8-18-9-7-16-10-18/h3-5,7,9-10,17H,1-2,6,8,15H2,(H,19,20)
InChIKeyKJJOQMCFFRRAGQ-UHFFFAOYSA-N
XLogP2.06
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.06
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-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 54951052
2-(3-imidazol-1-ylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 19155028
3-fluoro-2-(2-imidazol-1-ylethylamino)benzoic acid
CID 62648859
2-amino-3-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 82546842
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
CID 114288427
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
3-(4-imidazol-1-ylbutyl)benzimidazole-4-carboxylic acid
CID 115933215

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid?
The IUPAC name of 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid (CID 115545705) is 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid?
The canonical SMILES for 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid is Nc1c(NCCCCn2ccnc2)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid?
The InChIKey is KJJOQMCFFRRAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-13-11(14(19)20)4-3-5-12(13)17-6-1-2-8-18-9-7-16-10-18/h3-5,7,9-10,17H,1-2,6,8,15H2,(H,19,20).
What are the key properties of 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid?
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid is sourced from PubChem (CID 115545705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).