2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde

C15H17N3O4 — CID 123986700

IUPAC2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde
SMILESCOc1cc(N)ccc1Nc1cc(O)c(NCC=O)cc1O
InChIInChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,5-8,17-18,20-21H,4,16H2,1H3
InChIKeyKPSTXRSHEVKUOK-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.04
Rot. Bonds6

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

2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde (PubChem CID 123986700) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde.

Molecular Properties

Compound Name2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde
PubChem CID123986700
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde
SMILESCOc1cc(N)ccc1Nc1cc(O)c(NCC=O)cc1O
InChIInChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,5-8,17-18,20-21H,4,16H2,1H3
InChIKeyKPSTXRSHEVKUOK-UHFFFAOYSA-N
XLogP2.04
TPSA116.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-aminoanilino)-2,5-dihydroxyanilino]acetaldehyde
CID 123625916
2-methoxy-1-N-phenylbenzene-1,4-diamine
CID 22062515
1-N-ethyl-2-methoxybenzene-1,4-diamine
CID 23391843
2-(2-methoxy-4,5-dimethylanilino)acetaldehyde
CID 115222617
5-amino-2-(2,4-dimethoxyanilino)benzamide
CID 61312108
3-N-(2,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62588272
N-(4-amino-2-methoxyphenyl)-2-[methyl(2-methylpropyl)amino]propanamide
CID 43271750
N-(4-amino-2-methoxyphenyl)-2-hydroxy-3-methoxybenzamide
CID 24709358
N-(4-amino-2-methoxyphenyl)nonanamide
CID 65447968
N-(4-amino-2-methoxyphenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373847
2-(2,4,6-trimethoxyanilino)acetaldehyde
CID 115222665
N-(4-amino-2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995288

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde?
The IUPAC name of 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde (CID 123986700) is 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde.
What is the SMILES notation for 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde?
The canonical SMILES for 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde is COc1cc(N)ccc1Nc1cc(O)c(NCC=O)cc1O.
What is the InChIKey of 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde?
The InChIKey is KPSTXRSHEVKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-22-15-6-9(16)2-3-10(15)18-12-8-13(20)11(7-14(12)21)17-4-5-19/h2-3,5-8,17-18,20-21H,4,16H2,1H3.
What are the key properties of 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde?
2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde has a molecular weight of 303.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2-methoxyanilino)-2,5-dihydroxyanilino]acetaldehyde is sourced from PubChem (CID 123986700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).