(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine

C11H14BrNO2 — CID 117432746

IUPAC(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1ccc(/C=C/CN)c(OC)c1Br
InChIInChI=1S/C11H14BrNO2/c1-14-9-6-5-8(4-3-7-13)11(15-2)10(9)12/h3-6H,7,13H2,1-2H3/b4-3+
InChIKeyJBWUICFASBYABG-ONEGZZNKSA-N
MW272.14 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine (PubChem CID 117432746) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
PubChem CID117432746
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
SMILESCOc1ccc(/C=C/CN)c(OC)c1Br
InChIInChI=1S/C11H14BrNO2/c1-14-9-6-5-8(4-3-7-13)11(15-2)10(9)12/h3-6H,7,13H2,1-2H3/b4-3+
InChIKeyJBWUICFASBYABG-ONEGZZNKSA-N
XLogP2.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351511
(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 103524115
(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
(E)-3-(2-bromo-5,6-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460759
(E)-3-(2-bromo-3,6-dimethoxy-4-methylphenyl)prop-2-en-1-amine
CID 117460751
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
CID 117483390
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203
(E)-3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)prop-2-en-1-amine
CID 117313206

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine (CID 117432746) is (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine is COc1ccc(/C=C/CN)c(OC)c1Br.
What is the InChIKey of (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine?
The InChIKey is JBWUICFASBYABG-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-14-9-6-5-8(4-3-7-13)11(15-2)10(9)12/h3-6H,7,13H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine has a molecular weight of 272.14 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117432746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).