N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine

C13H18BrNO2 — CID 113465465

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-5-6-15-9-10-7-12(16-2)13(17-3)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3
InChIKeyOFYLVECAQSZJSE-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.13
Rot. Bonds7

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine (PubChem CID 113465465) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
PubChem CID113465465
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
SMILESC=CCCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H18BrNO2/c1-4-5-6-15-9-10-7-12(16-2)13(17-3)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3
InChIKeyOFYLVECAQSZJSE-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.13
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

N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfonylethanamine
CID 47267472
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66534386
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43225544

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine (CID 113465465) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine is C=CCCNCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine?
The InChIKey is OFYLVECAQSZJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-5-6-15-9-10-7-12(16-2)13(17-3)8-11(10)14/h4,7-8,15H,1,5-6,9H2,2-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine has a molecular weight of 300.20 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine is sourced from PubChem (CID 113465465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).