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

C22H32Cl2N4O2 — CID 19854817

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol
SMILESNc1cccc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)n1
InChIInChI=1S/C22H32Cl2N4O2/c23-18-13-16(14-19(24)22(18)26)20(29)15-27-10-3-1-2-4-11-30-12-6-8-17-7-5-9-21(25)28-17/h5,7,9,13-14,20,27,29H,1-4,6,8,10-12,15,26H2,(H2,25,28)
InChIKeyWIPKDMXEDFDPRD-UHFFFAOYSA-N
MW455.43 g/mol
LogP4.39
Rot. Bonds14

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

1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol (PubChem CID 19854817) has the molecular formula C22H32Cl2N4O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol
PubChem CID19854817
Molecular FormulaC22H32Cl2N4O2
Molecular Weight455.43 g/mol
Exact Mass454.19
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol
SMILESNc1cccc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)n1
InChIInChI=1S/C22H32Cl2N4O2/c23-18-13-16(14-19(24)22(18)26)20(29)15-27-10-3-1-2-4-11-30-12-6-8-17-7-5-9-21(25)28-17/h5,7,9,13-14,20,27,29H,1-4,6,8,10-12,15,26H2,(H2,25,28)
InChIKeyWIPKDMXEDFDPRD-UHFFFAOYSA-N
XLogP4.39
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 54.39
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 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol (CID 19854817) is 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol is Nc1cccc(CCCOCCCCCCNCC(O)c2cc(Cl)c(N)c(Cl)c2)n1.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol?
The InChIKey is WIPKDMXEDFDPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O2/c23-18-13-16(14-19(24)22(18)26)20(29)15-27-10-3-1-2-4-11-30-12-6-8-17-7-5-9-21(25)28-17/h5,7,9,13-14,20,27,29H,1-4,6,8,10-12,15,26H2,(H2,25,28).
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol has a molecular weight of 455.43 g/mol, XLogP of 4.39, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol is sourced from PubChem (CID 19854817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).