(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine

C15H22BrNO3 — CID 103524115

IUPAC(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H22BrNO3/c1-18-11-10-17-9-5-4-6-12-7-8-13(19-2)14(16)15(12)20-3/h4,6-8,17H,5,9-11H2,1-3H3/b6-4+
InChIKeyCTALJNPVQRHMLL-GQCTYLIASA-N
MW344.25 g/mol
LogP3.11
Rot. Bonds9

About (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine

(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine (PubChem CID 103524115) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
PubChem CID103524115
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCC/C=C/c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H22BrNO3/c1-18-11-10-17-9-5-4-6-12-7-8-13(19-2)14(16)15(12)20-3/h4,6-8,17H,5,9-11H2,1-3H3/b6-4+
InChIKeyCTALJNPVQRHMLL-GQCTYLIASA-N
XLogP3.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-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-(3-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79599332
4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598671
N-(2-methoxyethyl)-3-(2-methoxyphenyl)prop-2-en-1-amine
CID 78918220
N-(2-methoxyethyl)-4-(2-methylpyrazol-3-yl)but-3-en-1-amine
CID 79597918
(E)-5-bromo-5,5-difluoro-N-(2-methoxyethyl)pent-3-en-1-amine
CID 107140612
4-(3,5-dimethylphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79597907
4-(2,5-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 79592499
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 79607658
5-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598413
4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598026
N-(2-methoxyethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79341177

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The IUPAC name of (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine (CID 103524115) is (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine is COCCNCC/C=C/c1ccc(OC)c(Br)c1OC.
What is the InChIKey of (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The InChIKey is CTALJNPVQRHMLL-GQCTYLIASA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-18-11-10-17-9-5-4-6-12-7-8-13(19-2)14(16)15(12)20-3/h4,6-8,17H,5,9-11H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine has a molecular weight of 344.25 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine is sourced from PubChem (CID 103524115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).