1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine

C15H22BrNO2 — CID 115894034

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
SMILESC=C(C)COCCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(2)10-19-8-7-17-12(3)13-5-6-15(18-4)14(16)9-13/h5-6,9,12,17H,1,7-8,10H2,2-4H3
InChIKeyOJTMGYXFRNETRG-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.70
Rot. Bonds8

About 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine (PubChem CID 115894034) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
PubChem CID115894034
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
SMILESC=C(C)COCCNC(C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(2)10-19-8-7-17-12(3)13-5-6-15(18-4)14(16)9-13/h5-6,9,12,17H,1,7-8,10H2,2-4H3
InChIKeyOJTMGYXFRNETRG-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.70
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-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]acetamide
CID 106236290
1-(3-fluoro-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894167
1-(3-bromo-4-methoxyphenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]ethanamine
CID 107094299
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 115894123
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[2-(2-methylprop-2-enoxy)ethyl]-1-phenylethanamine
CID 115698242
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethyl]phenol
CID 61237653
5-[1-(3-bromo-4-methoxyphenyl)ethylamino]pentanamide
CID 103529781
4-[2-[1-(3-bromo-4-methoxyphenyl)ethylamino]ethoxy]benzonitrile
CID 112802036
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine (CID 115894034) is 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine is C=C(C)COCCNC(C)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The InChIKey is OJTMGYXFRNETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)10-19-8-7-17-12(3)13-5-6-15(18-4)14(16)9-13/h5-6,9,12,17H,1,7-8,10H2,2-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine has a molecular weight of 328.25 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine is sourced from PubChem (CID 115894034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).