3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine

C15H20BrNO2 — CID 79341127

IUPAC3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H20BrNO2/c1-3-4-17-10-11(2)7-12-8-13(16)15-14(9-12)18-5-6-19-15/h7-9,17H,3-6,10H2,1-2H3
InChIKeyXGEPTTWWVKFNLC-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.62
Rot. Bonds5

About 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79341127) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79341127
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H20BrNO2/c1-3-4-17-10-11(2)7-12-8-13(16)15-14(9-12)18-5-6-19-15/h7-9,17H,3-6,10H2,1-2H3
InChIKeyXGEPTTWWVKFNLC-UHFFFAOYSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine with MolForge

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-N-propylbutan-1-amine
CID 79329095
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341442
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671
3-(3,5-dimethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340398
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
(E)-3-(3-bromo-4-methylphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105411808
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115381593

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine (CID 79341127) is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine is CCCNCC(C)=Cc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is XGEPTTWWVKFNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-3-4-17-10-11(2)7-12-8-13(16)15-14(9-12)18-5-6-19-15/h7-9,17H,3-6,10H2,1-2H3.
What are the key properties of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine?
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 326.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79341127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).