2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H23BrN2O — CID 81104070

IUPAC2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1ccc(Br)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23BrN2O/c17-14-5-4-12(10-18)15(9-14)19-8-7-16(20)6-2-1-3-13(16)11-19/h4-5,9,13,20H,1-3,6-8,10-11,18H2
InChIKeyWBVILUIIWZYJKN-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.04
Rot. Bonds2

About 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81104070) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81104070
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1ccc(Br)cc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H23BrN2O/c17-14-5-4-12(10-18)15(9-14)19-8-7-16(20)6-2-1-3-13(16)11-19/h4-5,9,13,20H,1-3,6-8,10-11,18H2
InChIKeyWBVILUIIWZYJKN-UHFFFAOYSA-N
XLogP3.04
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095413
2-[2-(aminomethyl)-6-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 107105775
2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115487103
[4-bromo-2-(4-cyclopentylpiperazin-1-yl)phenyl]methanamine
CID 62368638
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
[4-bromo-2-(4,4-diethylpiperidin-1-yl)phenyl]methanamine
CID 63553277
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103959060
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098236

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81104070) is 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is NCc1ccc(Br)cc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is WBVILUIIWZYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-14-5-4-12(10-18)15(9-14)19-8-7-16(20)6-2-1-3-13(16)11-19/h4-5,9,13,20H,1-3,6-8,10-11,18H2.
What are the key properties of 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 339.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).