[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine

C15H22BrN3 — CID 102728419

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
SMILESNCc1cc(Br)cnc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H22BrN3/c16-13-8-12(9-17)15(18-10-13)19-7-3-5-11-4-1-2-6-14(11)19/h8,10-11,14H,1-7,9,17H2/t11-,14-/m1/s1
InChIKeyUJVLJJHPONMXSQ-BXUZGUMPSA-N
MW324.27 g/mol
LogP3.46
Rot. Bonds2

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine (PubChem CID 102728419) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
PubChem CID102728419
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
SMILESNCc1cc(Br)cnc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H22BrN3/c16-13-8-12(9-17)15(18-10-13)19-7-3-5-11-4-1-2-6-14(11)19/h8,10-11,14H,1-7,9,17H2/t11-,14-/m1/s1
InChIKeyUJVLJJHPONMXSQ-BXUZGUMPSA-N
XLogP3.46
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine 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

[5-bromo-2-(2-methylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 62299979
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
CID 102725431
[2-(azetidin-1-yl)-5-bromo-3-pyridinyl]methanamine
CID 130548423
[6-(2-cyclopentylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]methanamine
CID 80636209
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-chloro-4-pyridinyl]methanamine
CID 107055207
[5-bromo-2-(3-ethylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 62285485
[5-bromo-2-(3-methoxypiperidin-1-yl)-3-pyridinyl]methanamine
CID 102967838
[5-bromo-2-(4-ethylpiperidin-1-yl)-3-pyridinyl]methanamine
CID 62285532
1-(3-bromo-5-methyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 105367974
1-[3-(chloromethyl)-5-fluoro-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 114034780
[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-3-pyridinyl]methanamine
CID 82749684
[5-bromo-2-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]methanamine
CID 130625562

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine (CID 102728419) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine is NCc1cc(Br)cnc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine?
The InChIKey is UJVLJJHPONMXSQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22BrN3/c16-13-8-12(9-17)15(18-10-13)19-7-3-5-11-4-1-2-6-14(11)19/h8,10-11,14H,1-7,9,17H2/t11-,14-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine has a molecular weight of 324.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine is sourced from PubChem (CID 102728419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).