4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol

C14H16N4O2 — CID 142674599

IUPAC4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=NNc1ccc(N)cc1N)c1ccc(O)cc1O
InChIInChI=1S/C14H16N4O2/c1-8(11-4-3-10(19)7-14(11)20)17-18-13-5-2-9(15)6-12(13)16/h2-7,18-20H,15-16H2,1H3
InChIKeyUUSLLCJJMRFILT-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.10
Rot. Bonds3

About 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 142674599) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID142674599
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESCC(=NNc1ccc(N)cc1N)c1ccc(O)cc1O
InChIInChI=1S/C14H16N4O2/c1-8(11-4-3-10(19)7-14(11)20)17-18-13-5-2-9(15)6-12(13)16/h2-7,18-20H,15-16H2,1H3
InChIKeyUUSLLCJJMRFILT-UHFFFAOYSA-N
XLogP2.10
TPSA116.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
4-amino-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135431297
2-amino-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzamide
CID 137150949
4-[(E)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzene-1,3-diol
CID 135612559
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 139059058
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]cyclohexanecarboxamide
CID 5161964
4-[N-(dimethylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137202429
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114
4-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135679456
4-chloro-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135679431

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol (CID 142674599) is 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol is CC(=NNc1ccc(N)cc1N)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is UUSLLCJJMRFILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8(11-4-3-10(19)7-14(11)20)17-18-13-5-2-9(15)6-12(13)16/h2-7,18-20H,15-16H2,1H3.
What are the key properties of 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 272.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,4-diaminoanilino)-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 142674599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).