N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

C16H24BrNO2 — CID 114465957

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1cc(Br)ccc1OCCC
InChIInChI=1S/C16H24BrNO2/c1-4-8-20-16-6-5-15(17)10-14(16)11-18-7-9-19-12-13(2)3/h5-6,10,18H,2,4,7-9,11-12H2,1,3H3
InChIKeyGNAVLWMXDXEPFA-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.92
Rot. Bonds10

About N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (PubChem CID 114465957) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
PubChem CID114465957
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1cc(Br)ccc1OCCC
InChIInChI=1S/C16H24BrNO2/c1-4-8-20-16-6-5-15(17)10-14(16)11-18-7-9-19-12-13(2)3/h5-6,10,18H,2,4,7-9,11-12H2,1,3H3
InChIKeyGNAVLWMXDXEPFA-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.92
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

2-bromo-N-[(5-bromo-2-propoxyphenyl)methyl]prop-2-en-1-amine
CID 115614925
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427185
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (CID 114465957) is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is C=C(C)COCCNCc1cc(Br)ccc1OCCC.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The InChIKey is GNAVLWMXDXEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-8-20-16-6-5-15(17)10-14(16)11-18-7-9-19-12-13(2)3/h5-6,10,18H,2,4,7-9,11-12H2,1,3H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is sourced from PubChem (CID 114465957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).