2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine

C16H24BrNO2 — CID 79329879

IUPAC2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine
SMILESCCNCC(=Cc1cc(Br)c(OC)c(OCC)c1)CC
InChIInChI=1S/C16H24BrNO2/c1-5-12(11-18-6-2)8-13-9-14(17)16(19-4)15(10-13)20-7-3/h8-10,18H,5-7,11H2,1-4H3
InChIKeyWSPNQQYVUMGJAH-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.26
Rot. Bonds8

About 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine

2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine (PubChem CID 79329879) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine
PubChem CID79329879
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine
SMILESCCNCC(=Cc1cc(Br)c(OC)c(OCC)c1)CC
InChIInChI=1S/C16H24BrNO2/c1-5-12(11-18-6-2)8-13-9-14(17)16(19-4)15(10-13)20-7-3/h8-10,18H,5-7,11H2,1-4H3
InChIKeyWSPNQQYVUMGJAH-UHFFFAOYSA-N
XLogP4.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
(2Z)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 52643683
N'-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120919
2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79330453
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(E)-2-acetamido-3-(3-bromo-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209528
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-N-ethyl-3-methylbutan-1-amine
CID 79339699
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967106

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine?
The IUPAC name of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine (CID 79329879) is 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine?
The canonical SMILES for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine is CCNCC(=Cc1cc(Br)c(OC)c(OCC)c1)CC.
What is the InChIKey of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine?
The InChIKey is WSPNQQYVUMGJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-12(11-18-6-2)8-13-9-14(17)16(19-4)15(10-13)20-7-3/h8-10,18H,5-7,11H2,1-4H3.
What are the key properties of 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine?
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-N-ethylbutan-1-amine is sourced from PubChem (CID 79329879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).