2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol

C24H32N6O4 — CID 69033060

IUPAC2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol
SMILESNc1ccc(OCC(COc2ccc(N)cc2N)NCOc2ccc(NCCO)cc2)c(N)c1
InChIInChI=1S/C24H32N6O4/c25-16-1-7-23(21(27)11-16)32-13-19(14-33-24-8-2-17(26)12-22(24)28)30-15-34-20-5-3-18(4-6-20)29-9-10-31/h1-8,11-12,19,29-31H,9-10,13-15,25-28H2
InChIKeyYLPHIEIEZBOENJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.87
Rot. Bonds13

About 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol

2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol (PubChem CID 69033060) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol
PubChem CID69033060
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol
SMILESNc1ccc(OCC(COc2ccc(N)cc2N)NCOc2ccc(NCCO)cc2)c(N)c1
InChIInChI=1S/C24H32N6O4/c25-16-1-7-23(21(27)11-16)32-13-19(14-33-24-8-2-17(26)12-22(24)28)30-15-34-20-5-3-18(4-6-20)29-9-10-31/h1-8,11-12,19,29-31H,9-10,13-15,25-28H2
InChIKeyYLPHIEIEZBOENJ-UHFFFAOYSA-N
XLogP1.87
TPSA176.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 51.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol with MolForge

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Related Compounds

2-(3-amino-4-methoxyanilino)ethanol;benzene-1,3-diamine
CID 159575611
2,3-bis(2,4-diaminophenoxy)propan-1-ol;tetrahydrochloride
CID 20510277
2-(3-amino-4-methoxyanilino)ethanol;hydrochloride
CID 154637919
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol
CID 91091911
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
CID 57203629
(4-amino-3-nitrophenyl) 4-(2-hydroxyethylamino)benzenesulfonate
CID 12018844
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
CID 141054164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol?
The IUPAC name of 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol (CID 69033060) is 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol.
What is the SMILES notation for 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol?
The canonical SMILES for 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol is Nc1ccc(OCC(COc2ccc(N)cc2N)NCOc2ccc(NCCO)cc2)c(N)c1.
What is the InChIKey of 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol?
The InChIKey is YLPHIEIEZBOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c25-16-1-7-23(21(27)11-16)32-13-19(14-33-24-8-2-17(26)12-22(24)28)30-15-34-20-5-3-18(4-6-20)29-9-10-31/h1-8,11-12,19,29-31H,9-10,13-15,25-28H2.
What are the key properties of 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol?
2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol has a molecular weight of 468.56 g/mol, XLogP of 1.87, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol is sourced from PubChem (CID 69033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).