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

C13H18BrN3 — CID 113452088

IUPAC2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ccncc3Br)CC12
InChIInChI=1S/C13H18BrN3/c14-11-6-16-5-4-13(11)17-7-9-2-1-3-12(15)10(9)8-17/h4-6,9-10,12H,1-3,7-8,15H2
InChIKeyDTCZMJTZOZWVJY-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.41
Rot. Bonds1

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

2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 113452088) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID113452088
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESNC1CCCC2CN(c3ccncc3Br)CC12
InChIInChI=1S/C13H18BrN3/c14-11-6-16-5-4-13(11)17-7-9-2-1-3-12(15)10(9)8-17/h4-6,9-10,12H,1-3,7-8,15H2
InChIKeyDTCZMJTZOZWVJY-UHFFFAOYSA-N
XLogP2.41
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-1-(3-bromo-4-pyridinyl)pyrrolidin-3-amine
CID 124595065
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-6-bromobenzonitrile
CID 114885018
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzonitrile
CID 114894198
2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 114836392
3-bromo-4-(3-methylpiperidin-1-yl)pyridine
CID 104777988
1-[1-(3-bromo-4-pyridinyl)pyrrolidin-3-yl]piperidin-4-amine
CID 104777592
1-(3-bromo-4-pyridinyl)piperidin-4-ol
CID 104777750
(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
CID 128843555
2-(5-tert-butyl-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 107875188
3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine
CID 104779490
1-(3-bromo-4-pyridinyl)-N,N-dimethylazepan-4-amine
CID 163374943
1-[1-(3-bromo-4-pyridinyl)azetidin-3-yl]-N-methylmethanamine
CID 131209516

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 113452088) is 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is NC1CCCC2CN(c3ccncc3Br)CC12.
What is the InChIKey of 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is DTCZMJTZOZWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c14-11-6-16-5-4-13(11)17-7-9-2-1-3-12(15)10(9)8-17/h4-6,9-10,12H,1-3,7-8,15H2.
What are the key properties of 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 296.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 113452088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).