2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol

C23H33Cl2N3O3 — CID 14210576

IUPAC2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol
SMILESNc1c(Cl)cc(C(O)CNCCCCCCOCCCCc2ncccc2O)cc1Cl
InChIInChI=1S/C23H33Cl2N3O3/c24-18-14-17(15-19(25)23(18)26)22(30)16-27-10-4-1-2-5-12-31-13-6-3-8-20-21(29)9-7-11-28-20/h7,9,11,14-15,22,27,29-30H,1-6,8,10,12-13,16,26H2
InChIKeyJZBSZFICEZGOHP-UHFFFAOYSA-N
MW470.44 g/mol
LogP4.90
Rot. Bonds15

About 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol

2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol (PubChem CID 14210576) has the molecular formula C23H33Cl2N3O3 and a molecular weight of 470.44 g/mol. Its IUPAC name is 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol
PubChem CID14210576
Molecular FormulaC23H33Cl2N3O3
Molecular Weight470.44 g/mol
Exact Mass469.19
IUPAC Name2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol
SMILESNc1c(Cl)cc(C(O)CNCCCCCCOCCCCc2ncccc2O)cc1Cl
InChIInChI=1S/C23H33Cl2N3O3/c24-18-14-17(15-19(25)23(18)26)22(30)16-27-10-4-1-2-5-12-31-13-6-3-8-20-21(29)9-7-11-28-20/h7,9,11,14-15,22,27,29-30H,1-6,8,10,12-13,16,26H2
InChIKeyJZBSZFICEZGOHP-UHFFFAOYSA-N
XLogP4.90
TPSA100.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.44
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol?
The IUPAC name of 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol (CID 14210576) is 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol.
What is the SMILES notation for 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol?
The canonical SMILES for 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol is Nc1c(Cl)cc(C(O)CNCCCCCCOCCCCc2ncccc2O)cc1Cl.
What is the InChIKey of 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol?
The InChIKey is JZBSZFICEZGOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2N3O3/c24-18-14-17(15-19(25)23(18)26)22(30)16-27-10-4-1-2-5-12-31-13-6-3-8-20-21(29)9-7-11-28-20/h7,9,11,14-15,22,27,29-30H,1-6,8,10,12-13,16,26H2.
What are the key properties of 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol?
2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol has a molecular weight of 470.44 g/mol, XLogP of 4.90, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol is sourced from PubChem (CID 14210576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).