3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid

C11H15N3O3 — CID 54888280

IUPAC3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
SMILESNC(=O)CCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H15N3O3/c12-8-6-7(11(16)17)3-4-9(8)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5,12H2,(H2,13,15)(H,16,17)
InChIKeyIHZWYCAHTHQHSP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.64
Rot. Bonds6

About 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid

3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid (PubChem CID 54888280) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
PubChem CID54888280
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
SMILESNC(=O)CCCNc1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H15N3O3/c12-8-6-7(11(16)17)3-4-9(8)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5,12H2,(H2,13,15)(H,16,17)
InChIKeyIHZWYCAHTHQHSP-UHFFFAOYSA-N
XLogP0.64
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-phenoxypropylamino)benzoic acid
CID 62378598
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3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
5-[2-amino-4-(trifluoromethyl)anilino]pentanamide
CID 106234030
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
3-[2-amino-4-(trifluoromethyl)anilino]propanamide
CID 43553390
tert-butyl N-[4-(2-amino-4-carbamoylanilino)butyl]carbamate
CID 131997583
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid (CID 54888280) is 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid is NC(=O)CCCNc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid?
The InChIKey is IHZWYCAHTHQHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-8-6-7(11(16)17)3-4-9(8)14-5-1-2-10(13)15/h3-4,6,14H,1-2,5,12H2,(H2,13,15)(H,16,17).
What are the key properties of 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid?
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid is sourced from PubChem (CID 54888280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).