2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol

C23H30N6O — CID 91091911

IUPAC2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol
SMILESNc1ccc(CCC(Nc2ccc(NCCO)cc2)c2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C23H30N6O/c24-16-3-1-15(21(26)13-16)2-10-23(20-9-4-17(25)14-22(20)27)29-19-7-5-18(6-8-19)28-11-12-30/h1,3-9,13-14,23,28-30H,2,10-12,24-27H2
InChIKeyUQJKAJAMLPFCHD-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.21
Rot. Bonds9

About 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol

2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol (PubChem CID 91091911) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol.

Molecular Properties

Compound Name2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol
PubChem CID91091911
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol
SMILESNc1ccc(CCC(Nc2ccc(NCCO)cc2)c2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C23H30N6O/c24-16-3-1-15(21(26)13-16)2-10-23(20-9-4-17(25)14-22(20)27)29-19-7-5-18(6-8-19)28-11-12-30/h1,3-9,13-14,23,28-30H,2,10-12,24-27H2
InChIKeyUQJKAJAMLPFCHD-UHFFFAOYSA-N
XLogP3.21
TPSA148.37 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 53.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(4-aminoanilino)butan-1-ol
CID 19389319
2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
CID 57203629
2-[4-[[1,3-bis(2,4-diaminophenoxy)propan-2-ylamino]methoxy]anilino]ethanol
CID 69033060
2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
CID 123980167
2-(4-amino-3-chloroanilino)ethanol
CID 54315994
2-[4-amino-2-(hydroxymethyl)anilino]ethanol
CID 163969372
2-[4-[(4-amino-2-chlorophenyl)diazenyl]anilino]ethanol
CID 143560290
2-[4-amino-3-(2-methoxyethyl)anilino]ethanol
CID 57193962
3,5-bis(4-aminoanilino)pentane-1,4-diol
CID 67362410
4-[3-[1-(2,4-diaminophenyl)hexan-3-yloxy]hexyl]benzene-1,3-diamine
CID 150262109
2-[4-amino-3-(3,5-diaminophenyl)anilino]ethanol
CID 18371271
3-[4-amino-2-[(4-aminoanilino)methyl]anilino]propane-1,1-diol
CID 91481127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol?
The IUPAC name of 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol (CID 91091911) is 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol.
What is the SMILES notation for 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol?
The canonical SMILES for 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol is Nc1ccc(CCC(Nc2ccc(NCCO)cc2)c2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol?
The InChIKey is UQJKAJAMLPFCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c24-16-3-1-15(21(26)13-16)2-10-23(20-9-4-17(25)14-22(20)27)29-19-7-5-18(6-8-19)28-11-12-30/h1,3-9,13-14,23,28-30H,2,10-12,24-27H2.
What are the key properties of 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol?
2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol has a molecular weight of 406.53 g/mol, XLogP of 3.21, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol is sourced from PubChem (CID 91091911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).