2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol

C13H23N3O2 — CID 155154325

IUPAC2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol
SMILESCCNc1cccc(C(O)(O)CNC(C)(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-5-14-11-8-6-7-10(16-11)13(17,18)9-15-12(2,3)4/h6-8,15,17-18H,5,9H2,1-4H3,(H,14,16)
InChIKeyFHHXQWTWSNPMIR-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.04
Rot. Bonds5

About 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol

2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol (PubChem CID 155154325) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol
PubChem CID155154325
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol
SMILESCCNc1cccc(C(O)(O)CNC(C)(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-5-14-11-8-6-7-10(16-11)13(17,18)9-15-12(2,3)4/h6-8,15,17-18H,5,9H2,1-4H3,(H,14,16)
InChIKeyFHHXQWTWSNPMIR-UHFFFAOYSA-N
XLogP1.04
TPSA77.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol?
The IUPAC name of 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol (CID 155154325) is 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol.
What is the SMILES notation for 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol?
The canonical SMILES for 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol is CCNc1cccc(C(O)(O)CNC(C)(C)C)n1.
What is the InChIKey of 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol?
The InChIKey is FHHXQWTWSNPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-14-11-8-6-7-10(16-11)13(17,18)9-15-12(2,3)4/h6-8,15,17-18H,5,9H2,1-4H3,(H,14,16).
What are the key properties of 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol?
2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol has a molecular weight of 253.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[6-(ethylamino)-2-pyridinyl]ethane-1,1-diol is sourced from PubChem (CID 155154325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).