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

C16H23BrN2 — CID 102725431

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
SMILESNCc1cc(Br)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23BrN2/c17-14-7-8-16(13(10-14)11-18)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11,18H2/t12-,15-/m1/s1
InChIKeyBELOFUUHJQXWCQ-IUODEOHRSA-N
MW323.28 g/mol
LogP4.07
Rot. Bonds2

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

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine (PubChem CID 102725431) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
PubChem CID102725431
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
SMILESNCc1cc(Br)ccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C16H23BrN2/c17-14-7-8-16(13(10-14)11-18)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11,18H2/t12-,15-/m1/s1
InChIKeyBELOFUUHJQXWCQ-IUODEOHRSA-N
XLogP4.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-methylphenyl]methanamine
CID 114016660
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-bromophenyl]methanol
CID 43628365
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromo-3-pyridinyl]methanamine
CID 102728419
1-[5-bromo-2-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 82967867
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-pyridinyl]methanamine
CID 81247229
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-bromophenyl]propan-2-amine
CID 65322122
[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-methylphenyl]methanamine
CID 55025133
[2-(2-cyclopentylpyrrolidin-1-yl)-4-methoxyphenyl]methanamine
CID 81298987
1-[2-(chloromethyl)-4-fluorophenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43628379
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
CID 114889665
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)phenyl]ethanamine
CID 65322647
[5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 114889518

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-bromophenyl]methanamine?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine (CID 102725431) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine is NCc1cc(Br)ccc1N1CCC[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-bromophenyl]methanamine?
The InChIKey is BELOFUUHJQXWCQ-IUODEOHRSA-N. The full InChI is InChI=1S/C16H23BrN2/c17-14-7-8-16(13(10-14)11-18)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11,18H2/t12-,15-/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-bromophenyl]methanamine?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine has a molecular weight of 323.28 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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-bromophenyl]methanamine is sourced from PubChem (CID 102725431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).