N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine

C14H20BrNO2 — CID 114467776

IUPACN-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-12(2)11-17-8-6-16-7-9-18-14-5-3-4-13(15)10-14/h3-5,10,16H,1,6-9,11H2,2H3
InChIKeyYZYQVILKQLUCMZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.01
Rot. Bonds9

About N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine

N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine (PubChem CID 114467776) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
PubChem CID114467776
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-12(2)11-17-8-6-16-7-9-18-14-5-3-4-13(15)10-14/h3-5,10,16H,1,6-9,11H2,2H3
InChIKeyYZYQVILKQLUCMZ-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
2-[2-(3-bromophenoxy)ethoxy]-N-ethylethanamine
CID 62337630
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
N-[(3-ethoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258303
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
N-[2-(3-bromophenoxy)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55142004
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine (CID 114467776) is N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine is C=C(C)COCCNCCOc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine?
The InChIKey is YZYQVILKQLUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-12(2)11-17-8-6-16-7-9-18-14-5-3-4-13(15)10-14/h3-5,10,16H,1,6-9,11H2,2H3.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine?
N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-2-(2-methylprop-2-enoxy)ethanamine is sourced from PubChem (CID 114467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).