4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one

C13H26N2O — CID 81079989

IUPAC4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCCC1(CC)CCN(C(=O)CC(C)CN)C1
InChIInChI=1S/C13H26N2O/c1-4-13(5-2)6-7-15(10-13)12(16)8-11(3)9-14/h11H,4-10,14H2,1-3H3
InChIKeyACRHSEARQFXJFS-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.01
Rot. Bonds5

About 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one

4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one (PubChem CID 81079989) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one
PubChem CID81079989
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one
SMILESCCC1(CC)CCN(C(=O)CC(C)CN)C1
InChIInChI=1S/C13H26N2O/c1-4-13(5-2)6-7-15(10-13)12(16)8-11(3)9-14/h11H,4-10,14H2,1-3H3
InChIKeyACRHSEARQFXJFS-UHFFFAOYSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The IUPAC name of 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one (CID 81079989) is 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one is CCC1(CC)CCN(C(=O)CC(C)CN)C1.
What is the InChIKey of 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one?
The InChIKey is ACRHSEARQFXJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-13(5-2)6-7-15(10-13)12(16)8-11(3)9-14/h11H,4-10,14H2,1-3H3.
What are the key properties of 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one?
4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one has a molecular weight of 226.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,3-diethylpyrrolidin-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 81079989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).