4-amino-3-(3-amino-3-oxopropoxy)benzoic acid

C10H12N2O4 — CID 43379838

IUPAC4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
SMILESNC(=O)CCOc1cc(C(=O)O)ccc1N
InChIInChI=1S/C10H12N2O4/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13)(H,14,15)
InChIKeyCDMLOYCLKULJBR-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.22
Rot. Bonds5

About 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid

4-amino-3-(3-amino-3-oxopropoxy)benzoic acid (PubChem CID 43379838) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
PubChem CID43379838
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
SMILESNC(=O)CCOc1cc(C(=O)O)ccc1N
InChIInChI=1S/C10H12N2O4/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13)(H,14,15)
InChIKeyCDMLOYCLKULJBR-UHFFFAOYSA-N
XLogP0.22
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-hydroxyethoxy)benzoic acid
CID 43379927
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
4-amino-3-(carboxymethoxy)benzoic acid
CID 11310358
3-(2-aminophenoxy)propanamide
CID 39869131
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
4-amino-3-(2-carboxy-2-methylpropoxy)benzoic acid
CID 79621403
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3-(3-hydroxypropoxy)benzamide
CID 63356843
4-amino-3-propoxybenzamide
CID 63356295
4-amino-3-(2-phenoxyethoxy)benzamide
CID 63356795
4-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 82796681
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid?
The IUPAC name of 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid (CID 43379838) is 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid.
What is the SMILES notation for 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid?
The canonical SMILES for 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid is NC(=O)CCOc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid?
The InChIKey is CDMLOYCLKULJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-7-2-1-6(10(14)15)5-8(7)16-4-3-9(12)13/h1-2,5H,3-4,11H2,(H2,12,13)(H,14,15).
What are the key properties of 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid?
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-amino-3-oxopropoxy)benzoic acid is sourced from PubChem (CID 43379838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).