2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one

C13H27N3O — CID 81465315

IUPAC2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H27N3O/c1-5-6-7-11(14)13(17)16-8-10(2)12(9-16)15(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyJBJXTLOMHXAFLK-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.91
Rot. Bonds5

About 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one

2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one (PubChem CID 81465315) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one
PubChem CID81465315
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(N)C(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H27N3O/c1-5-6-7-11(14)13(17)16-8-10(2)12(9-16)15(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyJBJXTLOMHXAFLK-UHFFFAOYSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one (CID 81465315) is 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one is CCCCC(N)C(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one?
The InChIKey is JBJXTLOMHXAFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-6-7-11(14)13(17)16-8-10(2)12(9-16)15(3)4/h10-12H,5-9,14H2,1-4H3.
What are the key properties of 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one?
2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 81465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).