3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one

C14H22N2O2 — CID 46231673

IUPAC3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)16(9-10-17)8-6-13(18)12-5-4-7-15-11-12/h4-5,7,11,17H,6,8-10H2,1-3H3
InChIKeySGBYKMBOINZYNS-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.75
Rot. Bonds6

About 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one

3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one (PubChem CID 46231673) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
PubChem CID46231673
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1cccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)16(9-10-17)8-6-13(18)12-5-4-7-15-11-12/h4-5,7,11,17H,6,8-10H2,1-3H3
InChIKeySGBYKMBOINZYNS-UHFFFAOYSA-N
XLogP1.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one?
The IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one (CID 46231673) is 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one?
The canonical SMILES for 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one is CC(C)(C)N(CCO)CCC(=O)c1cccnc1.
What is the InChIKey of 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one?
The InChIKey is SGBYKMBOINZYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)16(9-10-17)8-6-13(18)12-5-4-7-15-11-12/h4-5,7,11,17H,6,8-10H2,1-3H3.
What are the key properties of 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one?
3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one has a molecular weight of 250.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-hydroxyethyl)amino]-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 46231673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).