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

C16H23BrN2 — CID 102813555

IUPAC[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H23BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h7-9,13-14H,1-6,10-11,18H2
InChIKeyRFYILOJLSVPXEI-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.92
Rot. Bonds2

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

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine (PubChem CID 102813555) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine.

Molecular Properties

Compound Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine
PubChem CID102813555
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine
SMILESNCc1cc(Br)cc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H23BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h7-9,13-14H,1-6,10-11,18H2
InChIKeyRFYILOJLSVPXEI-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine with MolForge

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Related Compounds

[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 102814200
1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide
CID 114081728
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 102813941
[3-bromo-5-(3-propoxypiperidin-1-yl)phenyl]methanamine
CID 102813717
2-[3-(aminomethyl)-5-bromophenyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 102814227
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
[3-bromo-5-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102814387
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-bromophenyl]methanamine
CID 82794484
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methoxyphenyl]methanamine
CID 81299524
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine?
The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine (CID 102813555) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine.
What is the SMILES notation for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine?
The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine is NCc1cc(Br)cc(N2CCC3CCCCC3C2)c1.
What is the InChIKey of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine?
The InChIKey is RFYILOJLSVPXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c17-15-7-12(10-18)8-16(9-15)19-6-5-13-3-1-2-4-14(13)11-19/h7-9,13-14H,1-6,10-11,18H2.
What are the key properties of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine?
[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine has a molecular weight of 323.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine is sourced from PubChem (CID 102813555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).