4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid

C16H18N2O3 — CID 18371553

IUPAC4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid
SMILESCOCCNc1ccc(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H18N2O3/c1-21-9-8-18-13-6-7-15(17)14(10-13)11-2-4-12(5-3-11)16(19)20/h2-7,10,18H,8-9,17H2,1H3,(H,19,20)
InChIKeyLOISEKNIQNBCEW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds6

About 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid

4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid (PubChem CID 18371553) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid
PubChem CID18371553
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid
SMILESCOCCNc1ccc(N)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H18N2O3/c1-21-9-8-18-13-6-7-15(17)14(10-13)11-2-4-12(5-3-11)16(19)20/h2-7,10,18H,8-9,17H2,1H3,(H,19,20)
InChIKeyLOISEKNIQNBCEW-UHFFFAOYSA-N
XLogP2.69
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
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

4-[2-amino-5-(2-hydroxyethylamino)phenyl]benzoic acid
CID 18371515
4-[2-amino-5-[bis(2-methoxyethyl)amino]phenyl]benzoic acid
CID 18371335
4-(4-methoxybutylamino)benzoic acid
CID 62232205
2-methoxyethyl 4-(2-methoxyethylamino)benzoate
CID 66962973
4-amino-3-(4-tert-butylphenyl)benzoic acid
CID 82305590
1-N-(2-methoxyethyl)-4-methylbenzene-1,3-diamine
CID 62911609
4-amino-3-(4-ethoxyphenyl)benzoic acid
CID 82299861
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385
2-[4-amino-3-(3,5-diaminophenyl)anilino]ethanol
CID 18371271
2-[4-amino-3-(2-methoxyethyl)anilino]ethanol
CID 57193962
4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]benzamide
CID 104561439
2-(4-amino-3-methylanilino)ethyl carbamate
CID 83201975

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid?
The IUPAC name of 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid (CID 18371553) is 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid.
What is the SMILES notation for 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid?
The canonical SMILES for 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid is COCCNc1ccc(N)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid?
The InChIKey is LOISEKNIQNBCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-9-8-18-13-6-7-15(17)14(10-13)11-2-4-12(5-3-11)16(19)20/h2-7,10,18H,8-9,17H2,1H3,(H,19,20).
What are the key properties of 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid?
4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(2-methoxyethylamino)phenyl]benzoic acid is sourced from PubChem (CID 18371553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).