2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C13H17BrClN3 — CID 114836392

IUPAC2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ncc(Cl)cc3Br)CC12
InChIInChI=1S/C13H17BrClN3/c14-11-4-9(15)5-17-13(11)18-6-8-2-1-3-12(16)10(8)7-18/h4-5,8,10,12H,1-3,6-7,16H2
InChIKeyRQDCPVZKWVUIHI-UHFFFAOYSA-N
MW330.66 g/mol
LogP3.06
Rot. Bonds1

About 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 114836392) has the molecular formula C13H17BrClN3 and a molecular weight of 330.66 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID114836392
Molecular FormulaC13H17BrClN3
Molecular Weight330.66 g/mol
Exact Mass329.03
IUPAC Name2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ncc(Cl)cc3Br)CC12
InChIInChI=1S/C13H17BrClN3/c14-11-4-9(15)5-17-13(11)18-6-8-2-1-3-12(16)10(8)7-18/h4-5,8,10,12H,1-3,6-7,16H2
InChIKeyRQDCPVZKWVUIHI-UHFFFAOYSA-N
XLogP3.06
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-amine
CID 114836322
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromopyridin-3-amine
CID 115558883
1-(3-bromo-5-chloro-2-pyridinyl)-5-methylpiperidin-3-amine
CID 114836358
2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 113452088
4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
CID 136979092
4-(3-bromo-5-chloro-2-pyridinyl)-2,6-dimethylthiomorpholine
CID 114837132
(3aS,6aR)-5-(3-bromo-5-chloro-2-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 128564387
3-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)pyrazine-2-carbonitrile
CID 113414758
4-[[(3R)-1-(3-bromo-5-chloro-2-pyridinyl)pyrrolidin-3-yl]methyl]morpholine
CID 99789373
1-[1-(3-bromo-5-chloro-2-pyridinyl)azetidin-3-yl]piperazine
CID 114836339
2-[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 114836313
3-bromo-5-chloro-2-[3-(2-chloroethyl)pyrrolidin-1-yl]pyridine
CID 114838653

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 114836392) is 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is NC1CCCC2CN(c3ncc(Cl)cc3Br)CC12.
What is the InChIKey of 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is RQDCPVZKWVUIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3/c14-11-4-9(15)5-17-13(11)18-6-8-2-1-3-12(16)10(8)7-18/h4-5,8,10,12H,1-3,6-7,16H2.
What are the key properties of 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 330.66 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 114836392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).