4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one

C16H33N3O — CID 81463809

IUPAC4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C16H33N3O/c1-5-6-14(9-10-17)7-8-16(20)19-11-13(2)15(12-19)18(3)4/h13-15H,5-12,17H2,1-4H3
InChIKeyLJLAZIIVVLTSKX-UHFFFAOYSA-N
MW283.46 g/mol
LogP1.94
Rot. Bonds8

About 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one

4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one (PubChem CID 81463809) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one
PubChem CID81463809
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Name4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C16H33N3O/c1-5-6-14(9-10-17)7-8-16(20)19-11-13(2)15(12-19)18(3)4/h13-15H,5-12,17H2,1-4H3
InChIKeyLJLAZIIVVLTSKX-UHFFFAOYSA-N
XLogP1.94
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one (CID 81463809) is 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one is CCCC(CCN)CCC(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one?
The InChIKey is LJLAZIIVVLTSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O/c1-5-6-14(9-10-17)7-8-16(20)19-11-13(2)15(12-19)18(3)4/h13-15H,5-12,17H2,1-4H3.
What are the key properties of 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one?
4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one has a molecular weight of 283.46 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 81463809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).