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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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).