3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one

C13H20N2O2 — CID 116557911

IUPAC3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1cncc(C(=O)CCNC(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)15-6-5-12(16)10-7-11(17-4)9-14-8-10/h7-9,15H,5-6H2,1-4H3
InChIKeyHSHOYEUOOVGPAA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.05
Rot. Bonds5

About 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one

3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one (PubChem CID 116557911) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
PubChem CID116557911
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one
SMILESCOc1cncc(C(=O)CCNC(C)(C)C)c1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)15-6-5-12(16)10-7-11(17-4)9-14-8-10/h7-9,15H,5-6H2,1-4H3
InChIKeyHSHOYEUOOVGPAA-UHFFFAOYSA-N
XLogP2.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-3-pyridinyl)-3,4,4-trimethylpentan-1-one
CID 115793471
1-(5-methoxy-3-pyridinyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566393
3-amino-1-(5-methoxy-3-pyridinyl)butan-1-one
CID 116555889
2-methoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746637
3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116558007
3-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 116558013
1-(5-methoxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105123969
3-amino-1-(5-methoxy-3-pyridinyl)pentan-1-one
CID 116609044
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913
2-ethoxy-1-(5-methoxy-3-pyridinyl)-2-methylbutan-1-one
CID 116746948
2-cycloheptyl-1-(5-methoxy-3-pyridinyl)ethanone
CID 115793367
1-(5-methoxy-3-pyridinyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861337

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one (CID 116557911) is 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one is COc1cncc(C(=O)CCNC(C)(C)C)c1.
What is the InChIKey of 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one?
The InChIKey is HSHOYEUOOVGPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)15-6-5-12(16)10-7-11(17-4)9-14-8-10/h7-9,15H,5-6H2,1-4H3.
What are the key properties of 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one?
3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(5-methoxy-3-pyridinyl)propan-1-one is sourced from PubChem (CID 116557911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).