5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine

C15H22BrNO2 — CID 79599332

IUPAC5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
SMILESCOCCNCCC=CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-18-11-10-17-9-5-3-4-6-13-7-8-15(19-2)14(16)12-13/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyNJUQOKUVTXMPHS-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.18
Rot. Bonds9

About 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine

5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine (PubChem CID 79599332) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine.

Molecular Properties

Compound Name5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
PubChem CID79599332
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
SMILESCOCCNCCC=CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-18-11-10-17-9-5-3-4-6-13-7-8-15(19-2)14(16)12-13/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3
InChIKeyNJUQOKUVTXMPHS-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79597915
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)-4-methylpent-3-en-1-amine
CID 79607658
(E)-5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114013102
5-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598413
5-(2-bromo-4-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598285
5-(3-bromo-4-fluorophenyl)-N-propylpent-3-en-1-amine
CID 79593419
(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 103524115
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720587
N-[2-[2-(3-bromo-4-methoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65303163
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine?
The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine (CID 79599332) is 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine.
What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine?
The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine is COCCNCCC=CCc1ccc(OC)c(Br)c1.
What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine?
The InChIKey is NJUQOKUVTXMPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-18-11-10-17-9-5-3-4-6-13-7-8-15(19-2)14(16)12-13/h3-4,7-8,12,17H,5-6,9-11H2,1-2H3.
What are the key properties of 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine?
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine has a molecular weight of 328.25 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine is sourced from PubChem (CID 79599332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).