2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde

C14H15N3O3 — CID 123625916

IUPAC2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde
SMILESNc1ccc(Nc2cc(O)c(NCC=O)cc2O)cc1
InChIInChI=1S/C14H15N3O3/c15-9-1-3-10(4-2-9)17-12-8-13(19)11(7-14(12)20)16-5-6-18/h1-4,6-8,16-17,19-20H,5,15H2
InChIKeyCUXCRCKNLWQCNW-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde

2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde (PubChem CID 123625916) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde
PubChem CID123625916
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde
SMILESNc1ccc(Nc2cc(O)c(NCC=O)cc2O)cc1
InChIInChI=1S/C14H15N3O3/c15-9-1-3-10(4-2-9)17-12-8-13(19)11(7-14(12)20)16-5-6-18/h1-4,6-8,16-17,19-20H,5,15H2
InChIKeyCUXCRCKNLWQCNW-UHFFFAOYSA-N
XLogP2.03
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde
CID 123986700
2-N,4-N-bis(4-aminophenyl)benzene-1,2,4,5-tetramine
CID 135123549
4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
5-(4-aminoanilino)-2-(2-aminoethyl)phenol
CID 170888335
N-[2,5-dihydroxy-4-(4-methylanilino)phenyl]acetamide
CID 139679936
4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 4764079
4-N-(2,3-dichlorophenyl)benzene-1,4-diamine
CID 4764118
N-[4-(2,4-diaminoanilino)phenyl]butanamide
CID 54795017
2-(4-aminoanilino)-5-methylbenzenesulfonic acid
CID 59946596
2-[4-(2-hydroxyanilino)anilino]phenol
CID 67211974
(Z)-4-(3-amino-4-hydroxyanilino)-N-(4-aminophenyl)but-2-enamide
CID 144517926
5-(5-amino-2-hydroxyanilino)-2-methylphenol
CID 67898341

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde?
The IUPAC name of 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde (CID 123625916) is 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde.
What is the SMILES notation for 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde?
The canonical SMILES for 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde is Nc1ccc(Nc2cc(O)c(NCC=O)cc2O)cc1.
What is the InChIKey of 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde?
The InChIKey is CUXCRCKNLWQCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c15-9-1-3-10(4-2-9)17-12-8-13(19)11(7-14(12)20)16-5-6-18/h1-4,6-8,16-17,19-20H,5,15H2.
What are the key properties of 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde?
2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde has a molecular weight of 273.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde is sourced from PubChem (CID 123625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).