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

C16H18N2O3 — CID 62378598

IUPAC3-amino-4-(3-phenoxypropylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCCOc1ccccc1
InChIInChI=1S/C16H18N2O3/c17-14-11-12(16(19)20)7-8-15(14)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,18H,4,9-10,17H2,(H,19,20)
InChIKeyIYNRBDJAJUZVTD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.85
Rot. Bonds7

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

3-amino-4-(3-phenoxypropylamino)benzoic acid (PubChem CID 62378598) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-amino-4-(3-phenoxypropylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-phenoxypropylamino)benzoic acid
PubChem CID62378598
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-amino-4-(3-phenoxypropylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCCOc1ccccc1
InChIInChI=1S/C16H18N2O3/c17-14-11-12(16(19)20)7-8-15(14)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,18H,4,9-10,17H2,(H,19,20)
InChIKeyIYNRBDJAJUZVTD-UHFFFAOYSA-N
XLogP2.85
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.85
H-Bond Donors ≤ 53
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-fluoro-4-(2-phenoxyethylamino)benzoic acid
CID 62710818
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
2-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 2295787
3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
4-(3-phenoxypropylamino)benzamide
CID 60678988
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
6-N-(3-phenoxypropyl)-1H-indazole-5,6-diamine
CID 107490023

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-phenoxypropylamino)benzoic acid?
The IUPAC name of 3-amino-4-(3-phenoxypropylamino)benzoic acid (CID 62378598) is 3-amino-4-(3-phenoxypropylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-phenoxypropylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(3-phenoxypropylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NCCCOc1ccccc1.
What is the InChIKey of 3-amino-4-(3-phenoxypropylamino)benzoic acid?
The InChIKey is IYNRBDJAJUZVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-14-11-12(16(19)20)7-8-15(14)18-9-4-10-21-13-5-2-1-3-6-13/h1-3,5-8,11,18H,4,9-10,17H2,(H,19,20).
What are the key properties of 3-amino-4-(3-phenoxypropylamino)benzoic acid?
3-amino-4-(3-phenoxypropylamino)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-phenoxypropylamino)benzoic acid is sourced from PubChem (CID 62378598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).