4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid

C16H18N2O5 — CID 157214876

IUPAC4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
SMILESNCCOc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO3.C7H7NO2/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,5-6,10H2,(H,11,12);1-4H,8H2,(H,9,10)
InChIKeyASHLNGJVPQNDJE-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.69
Rot. Bonds5

About 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid

4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid (PubChem CID 157214876) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid.

Molecular Properties

Compound Name4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
PubChem CID157214876
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
SMILESNCCOc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO3.C7H7NO2/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,5-6,10H2,(H,11,12);1-4H,8H2,(H,9,10)
InChIKeyASHLNGJVPQNDJE-UHFFFAOYSA-N
XLogP1.69
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol
CID 71320764
4-aminobenzoic acid;hydrofluoride
CID 159690577
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-chloroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
CID 70363906
bis(4-aminobenzoic acid);ethene
CID 158776608

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid?
The IUPAC name of 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid (CID 157214876) is 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid.
What is the SMILES notation for 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid?
The canonical SMILES for 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid is NCCOc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid?
The InChIKey is ASHLNGJVPQNDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C7H7NO2/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;8-6-3-1-5(2-4-6)7(9)10/h1-4H,5-6,10H2,(H,11,12);1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid?
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid is sourced from PubChem (CID 157214876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).