2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol

C21H32N4O4 — CID 90754614

IUPAC2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNc1ccc(N(CCO)CCO)cc1CNc1ccccc1N(CCO)CCO
InChIInChI=1S/C21H32N4O4/c22-19-6-5-18(24(7-11-26)8-12-27)15-17(19)16-23-20-3-1-2-4-21(20)25(9-13-28)10-14-29/h1-6,15,23,26-29H,7-14,16,22H2
InChIKeyOWFWRBQPIGPCAP-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.46
Rot. Bonds13

About 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 90754614) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID90754614
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Name2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNc1ccc(N(CCO)CCO)cc1CNc1ccccc1N(CCO)CCO
InChIInChI=1S/C21H32N4O4/c22-19-6-5-18(24(7-11-26)8-12-27)15-17(19)16-23-20-3-1-2-4-21(20)25(9-13-28)10-14-29/h1-6,15,23,26-29H,7-14,16,22H2
InChIKeyOWFWRBQPIGPCAP-UHFFFAOYSA-N
XLogP0.46
TPSA125.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 90754614) is 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol is Nc1ccc(N(CCO)CCO)cc1CNc1ccccc1N(CCO)CCO.
What is the InChIKey of 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is OWFWRBQPIGPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c22-19-6-5-18(24(7-11-26)8-12-27)15-17(19)16-23-20-3-1-2-4-21(20)25(9-13-28)10-14-29/h1-6,15,23,26-29H,7-14,16,22H2.
What are the key properties of 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 404.51 g/mol, XLogP of 0.46, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[[2-[bis(2-hydroxyethyl)amino]anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 90754614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).