2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol

C13H20Cl2N2O — CID 106993642

IUPAC2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H20Cl2N2O/c1-3-11(4-2)17(7-8-18)9-10-5-6-12(14)16-13(10)15/h5-6,11,18H,3-4,7-9H2,1-2H3
InChIKeyADDQDEZPCJKQOT-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.37
Rot. Bonds7

About 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol

2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol (PubChem CID 106993642) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
PubChem CID106993642
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
SMILESCCC(CC)N(CCO)Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C13H20Cl2N2O/c1-3-11(4-2)17(7-8-18)9-10-5-6-12(14)16-13(10)15/h5-6,11,18H,3-4,7-9H2,1-2H3
InChIKeyADDQDEZPCJKQOT-UHFFFAOYSA-N
XLogP3.37
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol (CID 106993642) is 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol is CCC(CC)N(CCO)Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol?
The InChIKey is ADDQDEZPCJKQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O/c1-3-11(4-2)17(7-8-18)9-10-5-6-12(14)16-13(10)15/h5-6,11,18H,3-4,7-9H2,1-2H3.
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol?
2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol has a molecular weight of 291.22 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol is sourced from PubChem (CID 106993642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).