2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride

C19H28ClN3O4 — CID 22026554

IUPAC2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride
SMILESCl.Nc1ccc(OCCO)c(NCc2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C19H27N3O4.ClH/c20-16-3-6-19(26-12-11-25)18(13-16)21-14-15-1-4-17(5-2-15)22(7-9-23)8-10-24;/h1-6,13,21,23-25H,7-12,14,20H2;1H
InChIKeyAIHPNKWXTRKVGQ-UHFFFAOYSA-N
MW397.90 g/mol
LogP1.46
Rot. Bonds11

About 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride

2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride (PubChem CID 22026554) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride
PubChem CID22026554
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride
SMILESCl.Nc1ccc(OCCO)c(NCc2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C19H27N3O4.ClH/c20-16-3-6-19(26-12-11-25)18(13-16)21-14-15-1-4-17(5-2-15)22(7-9-23)8-10-24;/h1-6,13,21,23-25H,7-12,14,20H2;1H
InChIKeyAIHPNKWXTRKVGQ-UHFFFAOYSA-N
XLogP1.46
TPSA111.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-amino-2-[(3-aminophenyl)methylamino]phenoxy]ethanol;hydrochloride
CID 22026518
N-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]phenyl]acetamide
CID 22026500
2-[4-amino-2-(1H-imidazol-2-ylmethylamino)phenoxy]ethanol
CID 22245315
3-amino-2-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]phenol
CID 69381115
2-[4-amino-2-[(2-methoxyphenyl)methylamino]phenoxy]ethanol;hydrochloride
CID 22026523
2-[4-amino-2-(pyridin-2-ylmethylamino)phenoxy]ethanol
CID 22026541
2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
2-[5-amino-2-(2-methoxyethoxy)anilino]ethanol
CID 57176639
3-[[5-amino-2-(2-methoxyethoxy)anilino]methyl]phenol
CID 22026519
2-[4-amino-3-(2,5-diaminophenyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 18371790
2-[3-amino-4-ethoxy-N-(2-hydroxyethyl)anilino]ethanol
CID 22026558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride?
The IUPAC name of 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride (CID 22026554) is 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride is Cl.Nc1ccc(OCCO)c(NCc2ccc(N(CCO)CCO)cc2)c1.
What is the InChIKey of 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride?
The InChIKey is AIHPNKWXTRKVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4.ClH/c20-16-3-6-19(26-12-11-25)18(13-16)21-14-15-1-4-17(5-2-15)22(7-9-23)8-10-24;/h1-6,13,21,23-25H,7-12,14,20H2;1H.
What are the key properties of 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride?
2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 1.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-2-(2-hydroxyethoxy)anilino]methyl]-N-(2-hydroxyethyl)anilino]ethanol;hydrochloride is sourced from PubChem (CID 22026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).