4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol

C17H21NO5 — CID 71320764

IUPAC4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol
SMILESNc1ccc(C(=O)O)cc1.OCCOCCOc1ccccc1
InChIInChI=1S/C10H14O3.C7H7NO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10;8-6-3-1-5(2-4-6)7(9)10/h1-5,11H,6-9H2;1-4H,8H2,(H,9,10)
InChIKeyNRRJWXHZEXUZBK-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.04
Rot. Bonds7

About 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol

4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol (PubChem CID 71320764) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol.

Molecular Properties

Compound Name4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol
PubChem CID71320764
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol
SMILESNc1ccc(C(=O)O)cc1.OCCOCCOc1ccccc1
InChIInChI=1S/C10H14O3.C7H7NO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10;8-6-3-1-5(2-4-6)7(9)10/h1-5,11H,6-9H2;1-4H,8H2,(H,9,10)
InChIKeyNRRJWXHZEXUZBK-UHFFFAOYSA-N
XLogP2.04
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.04
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

4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
2-(2-phenoxyethoxy)ethanol
CID 7715
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
4-[2-(2-hydroxyethoxy)ethoxy]benzamide
CID 61076061
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
cumene;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123989591
4-[2-[4-(2-hydroxyethoxy)phenoxy]ethoxycarbonyl]benzoic acid
CID 57119637
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol?
The IUPAC name of 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol (CID 71320764) is 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol.
What is the SMILES notation for 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol?
The canonical SMILES for 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol is Nc1ccc(C(=O)O)cc1.OCCOCCOc1ccccc1.
What is the InChIKey of 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol?
The InChIKey is NRRJWXHZEXUZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C7H7NO2/c11-6-7-12-8-9-13-10-4-2-1-3-5-10;8-6-3-1-5(2-4-6)7(9)10/h1-5,11H,6-9H2;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol?
4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol has a molecular weight of 319.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2-(2-phenoxyethoxy)ethanol is sourced from PubChem (CID 71320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).