2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline

C17H26BrN3 — CID 81195520

IUPAC2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline
SMILESCN1CCCC2CN(CCNc3ccccc3Br)CCC21
InChIInChI=1S/C17H26BrN3/c1-20-10-4-5-14-13-21(11-8-17(14)20)12-9-19-16-7-3-2-6-15(16)18/h2-3,6-7,14,17,19H,4-5,8-13H2,1H3
InChIKeyRVQWPTRTUKPIIR-UHFFFAOYSA-N
MW352.32 g/mol
LogP3.28
Rot. Bonds4

About 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline

2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline (PubChem CID 81195520) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline
PubChem CID81195520
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline
SMILESCN1CCCC2CN(CCNc3ccccc3Br)CCC21
InChIInChI=1S/C17H26BrN3/c1-20-10-4-5-14-13-21(11-8-17(14)20)12-9-19-16-7-3-2-6-15(16)18/h2-3,6-7,14,17,19H,4-5,8-13H2,1H3
InChIKeyRVQWPTRTUKPIIR-UHFFFAOYSA-N
XLogP3.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
CID 81194517
2-bromo-N-[2-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167626
2-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]propan-2-amine
CID 81197694
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]-2-bromoaniline
CID 82752272
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-phenylpropan-2-amine
CID 81199527
2-bromo-N-[2-(2-methylmorpholin-4-yl)ethyl]aniline
CID 62573893
2-bromo-N-[2-(1,3-dihydroisoindol-2-yl)ethyl]aniline
CID 62560115
2-bromo-N-[2-(3,4,5-trimethylpiperazin-1-yl)ethyl]aniline
CID 114540351
2-methyl-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)butan-2-amine
CID 81200290
3-methyl-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]butan-1-amine
CID 81205529
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-3-phenylpropan-2-amine
CID 81200083

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline (CID 81195520) is 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline is CN1CCCC2CN(CCNc3ccccc3Br)CCC21.
What is the InChIKey of 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline?
The InChIKey is RVQWPTRTUKPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-20-10-4-5-14-13-21(11-8-17(14)20)12-9-19-16-7-3-2-6-15(16)18/h2-3,6-7,14,17,19H,4-5,8-13H2,1H3.
What are the key properties of 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline?
2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline has a molecular weight of 352.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethyl]aniline is sourced from PubChem (CID 81195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).