(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine

C13H18BrNO2 — CID 117483390

IUPAC(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
SMILESCCc1cc(OC)c(OC)c(/C=C/CN)c1Br
InChIInChI=1S/C13H18BrNO2/c1-4-9-8-11(16-2)13(17-3)10(12(9)14)6-5-7-15/h5-6,8H,4,7,15H2,1-3H3/b6-5+
InChIKeyQWXHKBBKOXUUFH-AATRIKPKSA-N
MW300.20 g/mol
LogP3.00
Rot. Bonds5

About (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine

(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine (PubChem CID 117483390) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
PubChem CID117483390
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine
SMILESCCc1cc(OC)c(OC)c(/C=C/CN)c1Br
InChIInChI=1S/C13H18BrNO2/c1-4-9-8-11(16-2)13(17-3)10(12(9)14)6-5-7-15/h5-6,8H,4,7,15H2,1-3H3/b6-5+
InChIKeyQWXHKBBKOXUUFH-AATRIKPKSA-N
XLogP3.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(3-bromo-2-methoxy-4,6-dimethylphenyl)prop-2-en-1-amine
CID 117428308
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
(E)-3-(2,4-dimethoxy-3,6-dimethylphenyl)prop-2-en-1-amine
CID 117316453
(E)-3-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
CID 117441571
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117323427
2-(4-bromo-2,3,5-trimethoxyphenyl)ethanamine
CID 162461406
3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine (CID 117483390) is (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine is CCc1cc(OC)c(OC)c(/C=C/CN)c1Br.
What is the InChIKey of (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine?
The InChIKey is QWXHKBBKOXUUFH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-9-8-11(16-2)13(17-3)10(12(9)14)6-5-7-15/h5-6,8H,4,7,15H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine?
(E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine has a molecular weight of 300.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-3-ethyl-5,6-dimethoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117483390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).