2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol

C18H27N5O2 — CID 123980167

IUPAC2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
SMILESNc1ccc(NCCN(CCO)CC(O)c2cc(N)ccc2N)cc1
InChIInChI=1S/C18H27N5O2/c19-13-1-4-15(5-2-13)22-7-8-23(9-10-24)12-18(25)16-11-14(20)3-6-17(16)21/h1-6,11,18,22,24-25H,7-10,12,19-21H2
InChIKeyNNKBWGLKMWYQOL-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.87
Rot. Bonds9

About 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol

2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol (PubChem CID 123980167) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol.

Molecular Properties

Compound Name2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
PubChem CID123980167
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol
SMILESNc1ccc(NCCN(CCO)CC(O)c2cc(N)ccc2N)cc1
InChIInChI=1S/C18H27N5O2/c19-13-1-4-15(5-2-13)22-7-8-23(9-10-24)12-18(25)16-11-14(20)3-6-17(16)21/h1-6,11,18,22,24-25H,7-10,12,19-21H2
InChIKeyNNKBWGLKMWYQOL-UHFFFAOYSA-N
XLogP0.87
TPSA133.79 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminophenyl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 62266300
4-N-[2-[ethyl(propyl)amino]ethyl]benzene-1,2,4-triamine
CID 114133127
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
2-[4-[1,3-bis(2,4-diaminophenyl)propylamino]anilino]ethanol
CID 91091911
N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]propanamide
CID 61242810
2-[bis(2-hydroxyethyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 82217071
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365
2-[4-[2-[bis(2-hydroxyethyl)amino]ethylamino]anilino]-5-(2-hydroxyethylamino)cyclohexa-2,5-diene-1,4-dione
CID 70820244
3-[[2-(4-fluoro-2-methylphenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propan-1-ol
CID 111565095
1-(2-fluorophenyl)-2-[2-hydroxyethyl(propyl)amino]ethanol
CID 56811844
2-[3-(2,5-diaminophenyl)-5-(2-hydroxyethylamino)anilino]ethanol
CID 57203629
2-[2-[2-[2-(4-aminoanilino)ethoxy]ethoxy]ethoxy]ethanol
CID 150016700

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol?
The IUPAC name of 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol (CID 123980167) is 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol.
What is the SMILES notation for 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol?
The canonical SMILES for 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol is Nc1ccc(NCCN(CCO)CC(O)c2cc(N)ccc2N)cc1.
What is the InChIKey of 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol?
The InChIKey is NNKBWGLKMWYQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c19-13-1-4-15(5-2-13)22-7-8-23(9-10-24)12-18(25)16-11-14(20)3-6-17(16)21/h1-6,11,18,22,24-25H,7-10,12,19-21H2.
What are the key properties of 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol?
2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol has a molecular weight of 345.45 g/mol, XLogP of 0.87, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminoanilino)ethyl-(2-hydroxyethyl)amino]-1-(2,5-diaminophenyl)ethanol is sourced from PubChem (CID 123980167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).