N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine

C16H26BrN3O — CID 82886078

IUPACN-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(OCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C16H26BrN3O/c1-3-18-13-14-12-15(4-5-16(14)17)21-11-10-20-8-6-19(2)7-9-20/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyPOCFHAVTLQYVIY-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.18
Rot. Bonds7

About N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine

N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine (PubChem CID 82886078) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
PubChem CID82886078
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC NameN-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(OCCN2CCN(C)CC2)ccc1Br
InChIInChI=1S/C16H26BrN3O/c1-3-18-13-14-12-15(4-5-16(14)17)21-11-10-20-8-6-19(2)7-9-20/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyPOCFHAVTLQYVIY-UHFFFAOYSA-N
XLogP2.18
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
1-methyl-4-[2-[[7-[2-(4-methylpiperazin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperazine
CID 86567481
N-[[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]methyl]ethanamine
CID 79776328
N-[[5-bromo-3-methyl-2-(2-piperidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 115961189
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
1-[2-(4-iodophenoxy)ethyl]-4-methylpiperazine
CID 15616300
1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
(1S)-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]propan-1-ol
CID 82891639
6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole
CID 90742823
N-ethyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82888041
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine (CID 82886078) is N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine is CCNCc1cc(OCCN2CCN(C)CC2)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine?
The InChIKey is POCFHAVTLQYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-3-18-13-14-12-15(4-5-16(14)17)21-11-10-20-8-6-19(2)7-9-20/h4-5,12,18H,3,6-11,13H2,1-2H3.
What are the key properties of N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine?
N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine has a molecular weight of 356.31 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 82886078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).