1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine

C15H16Cl2N2O — CID 80640652

IUPAC1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cc(Cl)cc(Cl)c2)nc1
InChIInChI=1S/C15H16Cl2N2O/c1-2-13(18)5-10-3-4-15(19-9-10)20-14-7-11(16)6-12(17)8-14/h3-4,6-9,13H,2,5,18H2,1H3
InChIKeyXRPIRJGOUWABRP-UHFFFAOYSA-N
MW311.21 g/mol
LogP4.46
Rot. Bonds5

About 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine

1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine (PubChem CID 80640652) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine
PubChem CID80640652
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2cc(Cl)cc(Cl)c2)nc1
InChIInChI=1S/C15H16Cl2N2O/c1-2-13(18)5-10-3-4-15(19-9-10)20-14-7-11(16)6-12(17)8-14/h3-4,6-9,13H,2,5,18H2,1H3
InChIKeyXRPIRJGOUWABRP-UHFFFAOYSA-N
XLogP4.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine (CID 80640652) is 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine is CCC(N)Cc1ccc(Oc2cc(Cl)cc(Cl)c2)nc1.
What is the InChIKey of 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine?
The InChIKey is XRPIRJGOUWABRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-2-13(18)5-10-3-4-15(19-9-10)20-14-7-11(16)6-12(17)8-14/h3-4,6-9,13H,2,5,18H2,1H3.
What are the key properties of 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine?
1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine has a molecular weight of 311.21 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dichlorophenoxy)-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80640652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).