4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid

C17H19N3O4 — CID 23517572

IUPAC4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid
SMILESCCN(C)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-3-20(2)13-7-5-12(6-8-13)18-19-15-10-11(16(21)22)4-9-14(15)17(23)24/h4-10,16,21-22H,3H2,1-2H3,(H,23,24)/b19-18+
InChIKeyIGXAQRKKKPGBHJ-VHEBQXMUSA-N
MW329.36 g/mol
LogP3.24
Rot. Bonds6

About 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid

4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid (PubChem CID 23517572) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid
PubChem CID23517572
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid
SMILESCCN(C)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C17H19N3O4/c1-3-20(2)13-7-5-12(6-8-13)18-19-15-10-11(16(21)22)4-9-14(15)17(23)24/h4-10,16,21-22H,3H2,1-2H3,(H,23,24)/b19-18+
InChIKeyIGXAQRKKKPGBHJ-VHEBQXMUSA-N
XLogP3.24
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid?
The IUPAC name of 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid (CID 23517572) is 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid is CCN(C)c1ccc(/N=N/c2cc(C(O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid?
The InChIKey is IGXAQRKKKPGBHJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-20(2)13-7-5-12(6-8-13)18-19-15-10-11(16(21)22)4-9-14(15)17(23)24/h4-10,16,21-22H,3H2,1-2H3,(H,23,24)/b19-18+.
What are the key properties of 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid?
4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 23517572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).