N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine

C17H22BrN3 — CID 106540909

IUPACN-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C17H22BrN3/c1-2-19-12-13-7-10-21(11-8-13)17-15-4-3-5-16(18)14(15)6-9-20-17/h3-6,9,13,19H,2,7-8,10-12H2,1H3
InChIKeyWFDPIVFUJNEQRT-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.82
Rot. Bonds4

About N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine

N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine (PubChem CID 106540909) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
PubChem CID106540909
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C17H22BrN3/c1-2-19-12-13-7-10-21(11-8-13)17-15-4-3-5-16(18)14(15)6-9-20-17/h3-6,9,13,19H,2,7-8,10-12H2,1H3
InChIKeyWFDPIVFUJNEQRT-UHFFFAOYSA-N
XLogP3.82
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]ethanamine
CID 55111529
N-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 83062622
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
N-[[1-(1-methylimidazo[4,5-c]pyridin-4-yl)piperidin-4-yl]methyl]ethanamine
CID 103386060
2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine
CID 106536597
N-[[2-(4-propylpiperidin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 62284695
[1-(3-bromo-2-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 67136498
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
1-(5-methoxyisoquinolin-1-yl)piperidin-4-ol
CID 106541346
2-[1-(5-methoxyisoquinolin-1-yl)piperidin-4-yl]-N,N-dimethylacetamide
CID 136545971

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine (CID 106540909) is N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(c2nccc3c(Br)cccc23)CC1.
What is the InChIKey of N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is WFDPIVFUJNEQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-2-19-12-13-7-10-21(11-8-13)17-15-4-3-5-16(18)14(15)6-9-20-17/h3-6,9,13,19H,2,7-8,10-12H2,1H3.
What are the key properties of N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 348.29 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 106540909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).