2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol

C16H22N4O2 — CID 57203629

IUPAC2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
SMILESNc1ccc(N)c(-c2cc(NCCO)cc(NCCO)c2)c1
InChIInChI=1S/C16H22N4O2/c17-12-1-2-16(18)15(9-12)11-7-13(19-3-5-21)10-14(8-11)20-4-6-22/h1-2,7-10,19-22H,3-6,17-18H2
InChIKeyIYJYSOCMANQLAM-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.33
Rot. Bonds7

About 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol

2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol (PubChem CID 57203629) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol.

Molecular Properties

Compound Name2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
PubChem CID57203629
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
SMILESNc1ccc(N)c(-c2cc(NCCO)cc(NCCO)c2)c1
InChIInChI=1S/C16H22N4O2/c17-12-1-2-16(18)15(9-12)11-7-13(19-3-5-21)10-14(8-11)20-4-6-22/h1-2,7-10,19-22H,3-6,17-18H2
InChIKeyIYJYSOCMANQLAM-UHFFFAOYSA-N
XLogP1.33
TPSA116.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 51.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol?
The IUPAC name of 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol (CID 57203629) is 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol.
What is the SMILES notation for 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol?
The canonical SMILES for 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol is Nc1ccc(N)c(-c2cc(NCCO)cc(NCCO)c2)c1.
What is the InChIKey of 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol?
The InChIKey is IYJYSOCMANQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-12-1-2-16(18)15(9-12)11-7-13(19-3-5-21)10-14(8-11)20-4-6-22/h1-2,7-10,19-22H,3-6,17-18H2.
What are the key properties of 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol?
2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol has a molecular weight of 302.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol is sourced from PubChem (CID 57203629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).