6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C16H22BrN3O — CID 82955267

IUPAC6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCC(N)c1cc(Br)ccc1N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C16H22BrN3O/c1-10(18)13-8-12(17)3-4-15(13)20-7-6-14-11(9-20)2-5-16(21)19-14/h3-4,8,10-11,14H,2,5-7,9,18H2,1H3,(H,19,21)
InChIKeyNCTKAGAVBHTSPA-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.57
Rot. Bonds2

About 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 82955267) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID82955267
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESCC(N)c1cc(Br)ccc1N1CCC2NC(=O)CCC2C1
InChIInChI=1S/C16H22BrN3O/c1-10(18)13-8-12(17)3-4-15(13)20-7-6-14-11(9-20)2-5-16(21)19-14/h3-4,8,10-11,14H,2,5-7,9,18H2,1H3,(H,19,21)
InChIKeyNCTKAGAVBHTSPA-UHFFFAOYSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromophenyl]ethanamine
CID 82968823
1-[2-(1-aminoethyl)-4-bromophenyl]-4-methylpiperidin-3-ol
CID 102958926
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 82971938
1-[5-bromo-2-(4-cyclopropylpiperazin-1-yl)phenyl]ethanamine
CID 82972368
1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethanamine
CID 82972274
6-(3-bromo-4-pyridinyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104778573
5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
CID 114281537
4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile
CID 82968886
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile
CID 114287772
1-[5-bromo-2-(3-methylpyrrolidin-1-yl)phenyl]ethanol
CID 82969968
1-[2-(1-aminoethyl)-5-bromophenyl]piperidine-4-carboxamide
CID 82971943

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 82955267) is 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is CC(N)c1cc(Br)ccc1N1CCC2NC(=O)CCC2C1.
What is the InChIKey of 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is NCTKAGAVBHTSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10(18)13-8-12(17)3-4-15(13)20-7-6-14-11(9-20)2-5-16(21)19-14/h3-4,8,10-11,14H,2,5-7,9,18H2,1H3,(H,19,21).
What are the key properties of 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 352.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-aminoethyl)-4-bromophenyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 82955267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).