1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine

C14H20BrNO2 — CID 103523550

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H20BrNO2/c1-5-7-11(16-6-2)10-8-9-12(17-3)13(15)14(10)18-4/h5,8-9,11,16H,1,6-7H2,2-4H3
InChIKeyDFKCAFUMLNXKFZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.69
Rot. Bonds7

About 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine

1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine (PubChem CID 103523550) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
PubChem CID103523550
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H20BrNO2/c1-5-7-11(16-6-2)10-8-9-12(17-3)13(15)14(10)18-4/h5,8-9,11,16H,1,6-7H2,2-4H3
InChIKeyDFKCAFUMLNXKFZ-UHFFFAOYSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547345
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
1-(3-bromo-2,4-dimethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 103523440
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 103523326
1-(2-bromo-4-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 115814229
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 103523381
N-[(3-bromo-2,4-dimethoxyphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 103523411
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 103524511
N-[(3-bromo-2,4-dimethoxyphenyl)-pyrazin-2-ylmethyl]ethanamine
CID 103523310
N-[(3-bromo-2,4-dimethoxyphenyl)-(thiadiazol-4-yl)methyl]ethanamine
CID 103524505

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine (CID 103523550) is 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is DFKCAFUMLNXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-5-7-11(16-6-2)10-8-9-12(17-3)13(15)14(10)18-4/h5,8-9,11,16H,1,6-7H2,2-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine?
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 103523550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).