N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine

C13H20BrN3O — CID 83021906

IUPACN-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H20BrN3O/c1-16-7-9-17(10-8-16)15-6-11-18-13-4-2-12(14)3-5-13/h2-5,15H,6-11H2,1H3
InChIKeyCYXPKXRESURHFR-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.58
Rot. Bonds5

About N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine

N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine (PubChem CID 83021906) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine
PubChem CID83021906
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H20BrN3O/c1-16-7-9-17(10-8-16)15-6-11-18-13-4-2-12(14)3-5-13/h2-5,15H,6-11H2,1H3
InChIKeyCYXPKXRESURHFR-UHFFFAOYSA-N
XLogP1.58
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
N-[2-(4-bromophenoxy)ethyl]-1,3-dimethylpiperidin-4-amine
CID 115888957
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
(1S)-N-[2-(4-bromophenoxy)ethyl]-1-thiophen-2-ylethanamine
CID 81408946
2-(4-bromophenoxy)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 54971643
N-[2-(3-bromophenoxy)ethyl]morpholin-4-amine
CID 83021921
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
1-[1-[2-(4-bromophenoxy)ethyl]pyrrol-2-yl]-N-methylmethanamine
CID 66403693
3-(4-methylphenoxy)-N-(4-methylpiperazin-1-yl)propanamide
CID 9205006

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine (CID 83021906) is N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine is CN1CCN(NCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine?
The InChIKey is CYXPKXRESURHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-16-7-9-17(10-8-16)15-6-11-18-13-4-2-12(14)3-5-13/h2-5,15H,6-11H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine?
N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine has a molecular weight of 314.23 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 83021906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).