1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine

C14H20N6 — CID 19357428

IUPAC1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCNc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C14H20N6/c15-9-1-3-13(11(17)7-9)19-5-6-20-14-4-2-10(16)8-12(14)18/h1-4,7-8,19-20H,5-6,15-18H2
InChIKeyCNTBFRLPJFPUPH-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.54
Rot. Bonds5

About 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine

1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine (PubChem CID 19357428) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine
PubChem CID19357428
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine
SMILESNc1ccc(NCCNc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C14H20N6/c15-9-1-3-13(11(17)7-9)19-5-6-20-14-4-2-10(16)8-12(14)18/h1-4,7-8,19-20H,5-6,15-18H2
InChIKeyCNTBFRLPJFPUPH-UHFFFAOYSA-N
XLogP1.54
TPSA128.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.36
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

N-isopropyl-N'-phenyl-p-phenylenediamine
CID 7573
N1-Cyclohexyl-N4-phenyl-1,4-benzenediamine
CID 92093
N,N'-Diphenylethylenediamine
CID 67422
2,4-Diaminodiphenylamine
CID 8683
N-Phenyl-o-phenylenediamine
CID 68297
1,2-Ethanediamine, N1-phenyl-
CID 74270
2-(4-Methylpiperazin-1-yl)aniline
CID 286547
3-(4-Methylpiperazin-1-yl)aniline
CID 11564613
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
1,2,3,4-Tetrahydroquinoxaline
CID 77028
N1-Phenyl-1,3-benzenediamine
CID 685629
N-(2-aminophenyl)-N-cyclohexylamine
CID 1517328

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine (CID 19357428) is 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine is Nc1ccc(NCCNc2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine?
The InChIKey is CNTBFRLPJFPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c15-9-1-3-13(11(17)7-9)19-5-6-20-14-4-2-10(16)8-12(14)18/h1-4,7-8,19-20H,5-6,15-18H2.
What are the key properties of 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine?
1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine has a molecular weight of 272.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,4-diaminoanilino)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 19357428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).