2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one

C16H31N3O — CID 81196545

IUPAC2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
SMILESCCC(CC)(CN)C(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H31N3O/c1-4-16(5-2,12-17)15(20)19-10-8-14-13(11-19)7-6-9-18(14)3/h13-14H,4-12,17H2,1-3H3
InChIKeyPWSYVHRGTLYNAS-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.69
Rot. Bonds4

About 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one

2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one (PubChem CID 81196545) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
PubChem CID81196545
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one
SMILESCCC(CC)(CN)C(=O)N1CCC2C(CCCN2C)C1
InChIInChI=1S/C16H31N3O/c1-4-16(5-2,12-17)15(20)19-10-8-14-13(11-19)7-6-9-18(14)3/h13-14H,4-12,17H2,1-3H3
InChIKeyPWSYVHRGTLYNAS-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one (CID 81196545) is 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one is CCC(CC)(CN)C(=O)N1CCC2C(CCCN2C)C1.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one?
The InChIKey is PWSYVHRGTLYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-16(5-2,12-17)15(20)19-10-8-14-13(11-19)7-6-9-18(14)3/h13-14H,4-12,17H2,1-3H3.
What are the key properties of 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one?
2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-1-one is sourced from PubChem (CID 81196545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).