1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol

C21H30Cl2N2O3 — CID 19996127

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol
SMILESNc1c(Cl)cc(C(O)CNCCCCCCOCCCc2ccco2)cc1Cl
InChIInChI=1S/C21H30Cl2N2O3/c22-18-13-16(14-19(23)21(18)24)20(26)15-25-9-3-1-2-4-10-27-11-5-7-17-8-6-12-28-17/h6,8,12-14,20,25-26H,1-5,7,9-11,15,24H2
InChIKeyWZYGXOMTDOFMGC-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.00
Rot. Bonds14

About 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol

1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol (PubChem CID 19996127) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol
PubChem CID19996127
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol
SMILESNc1c(Cl)cc(C(O)CNCCCCCCOCCCc2ccco2)cc1Cl
InChIInChI=1S/C21H30Cl2N2O3/c22-18-13-16(14-19(23)21(18)24)20(26)15-25-9-3-1-2-4-10-27-11-5-7-17-8-6-12-28-17/h6,8,12-14,20,25-26H,1-5,7,9-11,15,24H2
InChIKeyWZYGXOMTDOFMGC-UHFFFAOYSA-N
XLogP5.00
TPSA80.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol (CID 19996127) is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol is Nc1c(Cl)cc(C(O)CNCCCCCCOCCCc2ccco2)cc1Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol?
The InChIKey is WZYGXOMTDOFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3/c22-18-13-16(14-19(23)21(18)24)20(26)15-25-9-3-1-2-4-10-27-11-5-7-17-8-6-12-28-17/h6,8,12-14,20,25-26H,1-5,7,9-11,15,24H2.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol has a molecular weight of 429.39 g/mol, XLogP of 5.00, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol is sourced from PubChem (CID 19996127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).